(2S)-N-(benzenesulfonyl)-2-[(5Z)-5-[[4-(4-chlorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(1H-indol-3-yl)propanamide

C33H24ClN3O4S3 — CID 118728681

About (2S)-N-(benzenesulfonyl)-2-[(5Z)-5-[[4-(4-chlorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(1H-indol-3-yl)propanamide

(2S)-N-(benzenesulfonyl)-2-[(5Z)-5-[[4-(4-chlorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(1H-indol-3-yl)propanamide (PubChem CID 118728681) has the molecular formula C33H24ClN3O4S3 and a molecular weight of 658.23 g/mol. Its IUPAC name is (2S)-N-(benzenesulfonyl)-2-[(5Z)-5-[[4-(4-chlorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(1H-indol-3-yl)propanamide.

Molecular Properties

• Compound Name: (2S)-N-(benzenesulfonyl)-2-[(5Z)-5-[[4-(4-chlorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(1H-indol-3-yl)propanamide
• PubChem CID: 118728681
• Molecular Formula: C33H24ClN3O4S3
• Molecular Weight: 658.23 g/mol
• Exact Mass: 657.06
• IUPAC Name: (2S)-N-(benzenesulfonyl)-2-[(5Z)-5-[[4-(4-chlorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(1H-indol-3-yl)propanamide
• SMILES: O=C(NS(=O)(=O)c1ccccc1)[C@H](Cc1c[nH]c2ccccc12)N1C(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3)cc2)SC1=S
• InChI: InChI=1S/C33H24ClN3O4S3/c34-25-16-14-23(15-17-25)22-12-10-21(11-13-22)18-30-32(39)37(33(42)43-30)29(19-24-20-35-28-9-5-4-8-27(24)28)31(38)36-44(40,41)26-6-2-1-3-7-26/h1-18,20,29,35H,19H2,(H,36,38)/b30-18-/t29-/m0/s1
• InChIKey: BJRJXKGVHIMLKX-MNRBYUMSSA-N
• XLogP: 6.81
• TPSA: 99.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.23
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	2
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(benzenesulfonyl)-2-[(5Z)-5-[[4-(4-chlorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(1H-indol-3-yl)propanamide?

The IUPAC name of (2S)-N-(benzenesulfonyl)-2-[(5Z)-5-[[4-(4-chlorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(1H-indol-3-yl)propanamide (CID 118728681) is (2S)-N-(benzenesulfonyl)-2-[(5Z)-5-[[4-(4-chlorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(1H-indol-3-yl)propanamide.

What is the SMILES notation for (2S)-N-(benzenesulfonyl)-2-[(5Z)-5-[[4-(4-chlorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(1H-indol-3-yl)propanamide?

The canonical SMILES for (2S)-N-(benzenesulfonyl)-2-[(5Z)-5-[[4-(4-chlorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(1H-indol-3-yl)propanamide is O=C(NS(=O)(=O)c1ccccc1)[C@H](Cc1c[nH]c2ccccc12)N1C(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3)cc2)SC1=S.

What is the InChIKey of (2S)-N-(benzenesulfonyl)-2-[(5Z)-5-[[4-(4-chlorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(1H-indol-3-yl)propanamide?

The InChIKey is BJRJXKGVHIMLKX-MNRBYUMSSA-N. The full InChI is InChI=1S/C33H24ClN3O4S3/c34-25-16-14-23(15-17-25)22-12-10-21(11-13-22)18-30-32(39)37(33(42)43-30)29(19-24-20-35-28-9-5-4-8-27(24)28)31(38)36-44(40,41)26-6-2-1-3-7-26/h1-18,20,29,35H,19H2,(H,36,38)/b30-18-/t29-/m0/s1.

What are the key properties of (2S)-N-(benzenesulfonyl)-2-[(5Z)-5-[[4-(4-chlorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(1H-indol-3-yl)propanamide?

(2S)-N-(benzenesulfonyl)-2-[(5Z)-5-[[4-(4-chlorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(1H-indol-3-yl)propanamide has a molecular weight of 658.23 g/mol, XLogP of 6.81, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(benzenesulfonyl)-2-[(5Z)-5-[[4-(4-chlorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(1H-indol-3-yl)propanamide is sourced from PubChem (CID 118728681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).