4-chloro-N-[(5Z)-3-ethyl-4-oxo-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-2-ylidene]benzenesulfonamide

C24H24ClN3O3S2 — CID 51567113

About 4-chloro-N-[(5Z)-3-ethyl-4-oxo-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-2-ylidene]benzenesulfonamide

4-chloro-N-[(5Z)-3-ethyl-4-oxo-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-2-ylidene]benzenesulfonamide (PubChem CID 51567113) has the molecular formula C24H24ClN3O3S2 and a molecular weight of 502.06 g/mol. Its IUPAC name is 4-chloro-N-[(5Z)-3-ethyl-4-oxo-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-2-ylidene]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-chloro-N-[(5Z)-3-ethyl-4-oxo-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-2-ylidene]benzenesulfonamide
• PubChem CID: 51567113
• Molecular Formula: C24H24ClN3O3S2
• Molecular Weight: 502.06 g/mol
• Exact Mass: 501.09
• IUPAC Name: 4-chloro-N-[(5Z)-3-ethyl-4-oxo-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-2-ylidene]benzenesulfonamide
• SMILES: CCN1C(=O)/C(=C/C=C2/N(C)c3ccccc3C2(C)C)SC1=NS(=O)(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C24H24ClN3O3S2/c1-5-28-22(29)20(32-23(28)26-33(30,31)17-12-10-16(25)11-13-17)14-15-21-24(2,3)18-8-6-7-9-19(18)27(21)4/h6-15H,5H2,1-4H3/b20-14-,21-15+,26-23?
• InChIKey: QBRJSJBCALPIGV-PRTUHBQHSA-N
• XLogP: 5.18
• TPSA: 70.05 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.06
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(5Z)-3-ethyl-4-oxo-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-2-ylidene]benzenesulfonamide?

The IUPAC name of 4-chloro-N-[(5Z)-3-ethyl-4-oxo-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-2-ylidene]benzenesulfonamide (CID 51567113) is 4-chloro-N-[(5Z)-3-ethyl-4-oxo-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-2-ylidene]benzenesulfonamide.

What is the SMILES notation for 4-chloro-N-[(5Z)-3-ethyl-4-oxo-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-2-ylidene]benzenesulfonamide?

The canonical SMILES for 4-chloro-N-[(5Z)-3-ethyl-4-oxo-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-2-ylidene]benzenesulfonamide is CCN1C(=O)/C(=C/C=C2/N(C)c3ccccc3C2(C)C)SC1=NS(=O)(=O)c1ccc(Cl)cc1.

What is the InChIKey of 4-chloro-N-[(5Z)-3-ethyl-4-oxo-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-2-ylidene]benzenesulfonamide?

The InChIKey is QBRJSJBCALPIGV-PRTUHBQHSA-N. The full InChI is InChI=1S/C24H24ClN3O3S2/c1-5-28-22(29)20(32-23(28)26-33(30,31)17-12-10-16(25)11-13-17)14-15-21-24(2,3)18-8-6-7-9-19(18)27(21)4/h6-15H,5H2,1-4H3/b20-14-,21-15+,26-23?.

What are the key properties of 4-chloro-N-[(5Z)-3-ethyl-4-oxo-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-2-ylidene]benzenesulfonamide?

4-chloro-N-[(5Z)-3-ethyl-4-oxo-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-2-ylidene]benzenesulfonamide has a molecular weight of 502.06 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[(5Z)-3-ethyl-4-oxo-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-2-ylidene]benzenesulfonamide is sourced from PubChem (CID 51567113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).