[4-Cyano-3-(4-methoxy-benzylsulfanyl)-isothiazol-5-yl)-carbamic acid phenyl ester

HCID 53759366

Notes Reactions

Substructure search Find similar structures

Basic information

Standard SMILES: COc1ccc(CSc2nsc(NC(=O)Oc3ccccc3)c2C#N)cc1
InChIKey: DGUIBCQXYYINSX-UHFFFAOYSA-N
Molecular formula: C19H15N3O3S2
Average molar mass: 397.5 g/mol

Names & identifiers

Preferred name: [4-Cyano-3-(4-methoxy-benzylsulfanyl)-isothiazol-5-yl)-carbamic acid phenyl ester
IUPAC: phenyl N-[4-cyano-3-[(4-methoxyphenyl)methylsulfanyl]-1,2-thiazol-5-yl]carbamate

Names & synonyms

[4-cyano-3-(4-methoxy-benzylsulfanyl)-isothiazol-5-yl)-carbamic acid phenyl ester[4-cyano-3-(4-methoxy-benzylsulfanyl)-isothiazol-5-yl]-carbamic acid phenyl esterSCHEMBL3086619DGUIBCQXYYINSX-UHFFFAOYSA-N

Database identifiers

PubChem CID: 53759366

Properties

Computed structural properties

XLogP: 5
Topological polar surface area: 138 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 7
Rotatable bonds: 7
Heavy atoms: 27
Formal charge: 0
Complexity: 528

Related reactions

8 records

New reaction record

HRID 750562As productuspto-grants-2008_07

HRID 1130312As reactantTraining data from https://doi.org/10.1039/C8SC04228D (7/10)

HRID 1266352As productuspto-grants-2003_04

HRID 1266353As reactantuspto-grants-2003_04

HRID 1712124As productuspto-grants-2010_09

HRID 1712125As reactantuspto-grants-2010_09

HRID 1977837As productuspto-grants-2001_05

HRID 1977838As reactantuspto-grants-2001_05

Compound notes

Loading…