N-[4-chloro-3-(trifluoromethyl)phenyl]-6-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanamide

C21H18ClF3N2O2S3 — CID 4503079

About N-[4-chloro-3-(trifluoromethyl)phenyl]-6-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-6-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanamide (PubChem CID 4503079) has the molecular formula C21H18ClF3N2O2S3 and a molecular weight of 519.04 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-6-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanamide.

Molecular Properties

• Compound Name: N-[4-chloro-3-(trifluoromethyl)phenyl]-6-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanamide
• PubChem CID: 4503079
• Molecular Formula: C21H18ClF3N2O2S3
• Molecular Weight: 519.04 g/mol
• Exact Mass: 518.02
• IUPAC Name: N-[4-chloro-3-(trifluoromethyl)phenyl]-6-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanamide
• SMILES: O=C(CCCCCN1C(=O)C(=Cc2cccs2)SC1=S)Nc1ccc(Cl)c(C(F)(F)F)c1
• InChI: InChI=1S/C21H18ClF3N2O2S3/c22-16-8-7-13(11-15(16)21(23,24)25)26-18(28)6-2-1-3-9-27-19(29)17(32-20(27)30)12-14-5-4-10-31-14/h4-5,7-8,10-12H,1-3,6,9H2,(H,26,28)
• InChIKey: OMDXCXNABAHRFN-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.04
LogP ≤ 5	6.82
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': 'Aliphatic_long_chain', '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-[4-chloro-3-(trifluoromethyl)phenyl]-6-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanamide?

The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-6-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanamide (CID 4503079) is N-[4-chloro-3-(trifluoromethyl)phenyl]-6-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanamide.

What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-6-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanamide?

The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-6-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanamide is O=C(CCCCCN1C(=O)C(=Cc2cccs2)SC1=S)Nc1ccc(Cl)c(C(F)(F)F)c1.

What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-6-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanamide?

The InChIKey is OMDXCXNABAHRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N2O2S3/c22-16-8-7-13(11-15(16)21(23,24)25)26-18(28)6-2-1-3-9-27-19(29)17(32-20(27)30)12-14-5-4-10-31-14/h4-5,7-8,10-12H,1-3,6,9H2,(H,26,28).

What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-6-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanamide?

N-[4-chloro-3-(trifluoromethyl)phenyl]-6-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanamide has a molecular weight of 519.04 g/mol, XLogP of 6.82, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-6-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanamide is sourced from PubChem (CID 4503079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).