EMBECONAZOLE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C27H25F3N4O3S
Molecular Weight	542.573
Optical Activity	UNSPECIFIED
Defined Stereocenters	4 / 4
E/Z Centers	2
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

C[C@@H](S[C@H]1CO[C@@H](OC1)\C=C\C=C\C2=C(F)C=C(C=C2)C#N)[C@](O)(CN3C=NC=N3)C4=C(F)C=C(F)C=C4

InChI

InChIKey=XSRKBFUVSRRJDX-GGZJQHSXSA-N

InChI=1S/C27H25F3N4O3S/c1-18(27(35,15-34-17-32-16-33-34)23-9-8-21(28)11-25(23)30)38-22-13-36-26(37-14-22)5-3-2-4-20-7-6-19(12-31)10-24(20)29/h2-11,16-18,22,26,35H,13-15H2,1H3/b4-2+,5-3+/t18-,22-,26-,27-/m1/s1

HIDE SMILES / InChI

Molecular Formula	C27H25F3N4O3S
Molecular Weight	542.573
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	4 / 4
E/Z Centers	2
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Fri Dec 15 15:31:20 UTC 2023` Edited by `admin` on `Fri Dec 15 15:31:20 UTC 2023`
Record UNII	02B953TLAI
Record Status	`Validated (UNII)`
Record Version

Download

Name

Type

Language

EMBECONAZOLE

Official Name

English

R-120758

Code

English

embeconazole [INN]

Common Name

English

4-((1E,3E)-4-(TRANS-5-(((1R,2R)-2-(2,4-DIFLUOROPHENYL)-2-HYDROXY-1-METHYL-3-(1H-1,2,4-TRIAZOL-1-YL)PROPYL)THIO)-1,3-DIOXAN-2-YL)-1,3-BUTADIENYL)-3-FLUOROBENZONITRILE

Systematic Name

English

CS-758

Code

English

Classification Tree Code System Code

NCI_THESAURUS

C514