[2-chloro-4-[(Z)-2-cyano-3-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] thiophene-2-carboxylate

C19H13ClN4O3S3 — CID 170915918

About [2-chloro-4-[(Z)-2-cyano-3-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] thiophene-2-carboxylate

[2-chloro-4-[(Z)-2-cyano-3-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] thiophene-2-carboxylate (PubChem CID 170915918) has the molecular formula C19H13ClN4O3S3 and a molecular weight of 476.99 g/mol. Its IUPAC name is [2-chloro-4-[(Z)-2-cyano-3-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] thiophene-2-carboxylate.

Molecular Properties

• Compound Name: [2-chloro-4-[(Z)-2-cyano-3-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] thiophene-2-carboxylate
• PubChem CID: 170915918
• Molecular Formula: C19H13ClN4O3S3
• Molecular Weight: 476.99 g/mol
• Exact Mass: 475.98
• IUPAC Name: [2-chloro-4-[(Z)-2-cyano-3-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] thiophene-2-carboxylate
• SMILES: CCSc1nsc(NC(=O)/C(C#N)=C\c2ccc(OC(=O)c3cccs3)c(Cl)c2)n1
• InChI: InChI=1S/C19H13ClN4O3S3/c1-2-28-19-23-18(30-24-19)22-16(25)12(10-21)8-11-5-6-14(13(20)9-11)27-17(26)15-4-3-7-29-15/h3-9H,2H2,1H3,(H,22,23,24,25)/b12-8-
• InChIKey: XPZFLQGFSBLKDC-WQLSENKSSA-N
• XLogP: 5.13
• TPSA: 104.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.99
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[(Z)-2-cyano-3-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] thiophene-2-carboxylate?

The IUPAC name of [2-chloro-4-[(Z)-2-cyano-3-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] thiophene-2-carboxylate (CID 170915918) is [2-chloro-4-[(Z)-2-cyano-3-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] thiophene-2-carboxylate.

What is the SMILES notation for [2-chloro-4-[(Z)-2-cyano-3-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] thiophene-2-carboxylate?

The canonical SMILES for [2-chloro-4-[(Z)-2-cyano-3-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] thiophene-2-carboxylate is CCSc1nsc(NC(=O)/C(C#N)=C\c2ccc(OC(=O)c3cccs3)c(Cl)c2)n1.

What is the InChIKey of [2-chloro-4-[(Z)-2-cyano-3-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] thiophene-2-carboxylate?

The InChIKey is XPZFLQGFSBLKDC-WQLSENKSSA-N. The full InChI is InChI=1S/C19H13ClN4O3S3/c1-2-28-19-23-18(30-24-19)22-16(25)12(10-21)8-11-5-6-14(13(20)9-11)27-17(26)15-4-3-7-29-15/h3-9H,2H2,1H3,(H,22,23,24,25)/b12-8-.

What are the key properties of [2-chloro-4-[(Z)-2-cyano-3-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] thiophene-2-carboxylate?

[2-chloro-4-[(Z)-2-cyano-3-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] thiophene-2-carboxylate has a molecular weight of 476.99 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-4-[(Z)-2-cyano-3-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] thiophene-2-carboxylate is sourced from PubChem (CID 170915918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).