N-(3-chloro-4-fluorophenyl)-4-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide

C18H14ClFN2O2S3 — CID 2886522

About N-(3-chloro-4-fluorophenyl)-4-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide

N-(3-chloro-4-fluorophenyl)-4-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide (PubChem CID 2886522) has the molecular formula C18H14ClFN2O2S3 and a molecular weight of 440.97 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-4-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-fluorophenyl)-4-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide
• PubChem CID: 2886522
• Molecular Formula: C18H14ClFN2O2S3
• Molecular Weight: 440.97 g/mol
• Exact Mass: 439.99
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-4-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide
• SMILES: O=C(CCCN1C(=O)C(=Cc2cccs2)SC1=S)Nc1ccc(F)c(Cl)c1
• InChI: InChI=1S/C18H14ClFN2O2S3/c19-13-9-11(5-6-14(13)20)21-16(23)4-1-7-22-17(24)15(27-18(22)25)10-12-3-2-8-26-12/h2-3,5-6,8-10H,1,4,7H2,(H,21,23)
• InChIKey: KIQBMERGARWITO-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.97
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-4-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide?

The IUPAC name of N-(3-chloro-4-fluorophenyl)-4-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide (CID 2886522) is N-(3-chloro-4-fluorophenyl)-4-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide.

What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-4-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide?

The canonical SMILES for N-(3-chloro-4-fluorophenyl)-4-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide is O=C(CCCN1C(=O)C(=Cc2cccs2)SC1=S)Nc1ccc(F)c(Cl)c1.

What is the InChIKey of N-(3-chloro-4-fluorophenyl)-4-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide?

The InChIKey is KIQBMERGARWITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN2O2S3/c19-13-9-11(5-6-14(13)20)21-16(23)4-1-7-22-17(24)15(27-18(22)25)10-12-3-2-8-26-12/h2-3,5-6,8-10H,1,4,7H2,(H,21,23).

What are the key properties of N-(3-chloro-4-fluorophenyl)-4-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide?

N-(3-chloro-4-fluorophenyl)-4-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide has a molecular weight of 440.97 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-fluorophenyl)-4-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide is sourced from PubChem (CID 2886522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).