1-[(3,4-dichlorophenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-2-oxo-N-[3-(trifluoromethyl)phenyl]indole-5-sulfonamide

C25H14Cl2F3N3O5S2 — CID 73460213

About 1-[(3,4-dichlorophenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-2-oxo-N-[3-(trifluoromethyl)phenyl]indole-5-sulfonamide

1-[(3,4-dichlorophenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-2-oxo-N-[3-(trifluoromethyl)phenyl]indole-5-sulfonamide (PubChem CID 73460213) has the molecular formula C25H14Cl2F3N3O5S2 and a molecular weight of 628.44 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-2-oxo-N-[3-(trifluoromethyl)phenyl]indole-5-sulfonamide.

Molecular Properties

• Compound Name: 1-[(3,4-dichlorophenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-2-oxo-N-[3-(trifluoromethyl)phenyl]indole-5-sulfonamide
• PubChem CID: 73460213
• Molecular Formula: C25H14Cl2F3N3O5S2
• Molecular Weight: 628.44 g/mol
• Exact Mass: 626.97
• IUPAC Name: 1-[(3,4-dichlorophenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-2-oxo-N-[3-(trifluoromethyl)phenyl]indole-5-sulfonamide
• SMILES: O=C1NC(=O)C(=C2C(=O)N(Cc3ccc(Cl)c(Cl)c3)c3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc32)S1
• InChI: InChI=1S/C25H14Cl2F3N3O5S2/c26-17-6-4-12(8-18(17)27)11-33-19-7-5-15(10-16(19)20(23(33)35)21-22(34)31-24(36)39-21)40(37,38)32-14-3-1-2-13(9-14)25(28,29)30/h1-10,32H,11H2,(H,31,34,36)
• InChIKey: JIAXIXFQCYIQDK-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 112.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.44
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-2-oxo-N-[3-(trifluoromethyl)phenyl]indole-5-sulfonamide?

The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-2-oxo-N-[3-(trifluoromethyl)phenyl]indole-5-sulfonamide (CID 73460213) is 1-[(3,4-dichlorophenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-2-oxo-N-[3-(trifluoromethyl)phenyl]indole-5-sulfonamide.

What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-2-oxo-N-[3-(trifluoromethyl)phenyl]indole-5-sulfonamide?

The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-2-oxo-N-[3-(trifluoromethyl)phenyl]indole-5-sulfonamide is O=C1NC(=O)C(=C2C(=O)N(Cc3ccc(Cl)c(Cl)c3)c3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc32)S1.

What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-2-oxo-N-[3-(trifluoromethyl)phenyl]indole-5-sulfonamide?

The InChIKey is JIAXIXFQCYIQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14Cl2F3N3O5S2/c26-17-6-4-12(8-18(17)27)11-33-19-7-5-15(10-16(19)20(23(33)35)21-22(34)31-24(36)39-21)40(37,38)32-14-3-1-2-13(9-14)25(28,29)30/h1-10,32H,11H2,(H,31,34,36).

What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-2-oxo-N-[3-(trifluoromethyl)phenyl]indole-5-sulfonamide?

1-[(3,4-dichlorophenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-2-oxo-N-[3-(trifluoromethyl)phenyl]indole-5-sulfonamide has a molecular weight of 628.44 g/mol, XLogP of 6.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3,4-dichlorophenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-2-oxo-N-[3-(trifluoromethyl)phenyl]indole-5-sulfonamide is sourced from PubChem (CID 73460213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).