[2-chloro-4-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] thiophene-2-carboxylate

C21H12ClNO3S3 — CID 1295820

About [2-chloro-4-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] thiophene-2-carboxylate

[2-chloro-4-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] thiophene-2-carboxylate (PubChem CID 1295820) has the molecular formula C21H12ClNO3S3 and a molecular weight of 457.99 g/mol. Its IUPAC name is [2-chloro-4-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] thiophene-2-carboxylate.

Molecular Properties

• Compound Name: [2-chloro-4-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] thiophene-2-carboxylate
• PubChem CID: 1295820
• Molecular Formula: C21H12ClNO3S3
• Molecular Weight: 457.99 g/mol
• Exact Mass: 456.97
• IUPAC Name: [2-chloro-4-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] thiophene-2-carboxylate
• SMILES: O=C(Oc1ccc(C=C2SC(=S)N(c3ccccc3)C2=O)cc1Cl)c1cccs1
• InChI: InChI=1S/C21H12ClNO3S3/c22-15-11-13(8-9-16(15)26-20(25)17-7-4-10-28-17)12-18-19(24)23(21(27)29-18)14-5-2-1-3-6-14/h1-12H
• InChIKey: AVAZJTYCRUQZRB-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 46.61 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.99
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] thiophene-2-carboxylate?

The IUPAC name of [2-chloro-4-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] thiophene-2-carboxylate (CID 1295820) is [2-chloro-4-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] thiophene-2-carboxylate.

What is the SMILES notation for [2-chloro-4-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] thiophene-2-carboxylate?

The canonical SMILES for [2-chloro-4-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] thiophene-2-carboxylate is O=C(Oc1ccc(C=C2SC(=S)N(c3ccccc3)C2=O)cc1Cl)c1cccs1.

What is the InChIKey of [2-chloro-4-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] thiophene-2-carboxylate?

The InChIKey is AVAZJTYCRUQZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClNO3S3/c22-15-11-13(8-9-16(15)26-20(25)17-7-4-10-28-17)12-18-19(24)23(21(27)29-18)14-5-2-1-3-6-14/h1-12H.

What are the key properties of [2-chloro-4-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] thiophene-2-carboxylate?

[2-chloro-4-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] thiophene-2-carboxylate has a molecular weight of 457.99 g/mol, XLogP of 6.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-4-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] thiophene-2-carboxylate is sourced from PubChem (CID 1295820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).