(2S)-N-(benzenesulfonyl)-2-[(5Z)-5-[[4-(4-nitrophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanamide

C31H23N3O6S3 — CID 118728677

About (2S)-N-(benzenesulfonyl)-2-[(5Z)-5-[[4-(4-nitrophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanamide

(2S)-N-(benzenesulfonyl)-2-[(5Z)-5-[[4-(4-nitrophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanamide (PubChem CID 118728677) has the molecular formula C31H23N3O6S3 and a molecular weight of 629.74 g/mol. Its IUPAC name is (2S)-N-(benzenesulfonyl)-2-[(5Z)-5-[[4-(4-nitrophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-(benzenesulfonyl)-2-[(5Z)-5-[[4-(4-nitrophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanamide
• PubChem CID: 118728677
• Molecular Formula: C31H23N3O6S3
• Molecular Weight: 629.74 g/mol
• Exact Mass: 629.07
• IUPAC Name: (2S)-N-(benzenesulfonyl)-2-[(5Z)-5-[[4-(4-nitrophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanamide
• SMILES: O=C(NS(=O)(=O)c1ccccc1)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)SC1=S
• InChI: InChI=1S/C31H23N3O6S3/c35-29(32-43(39,40)26-9-5-2-6-10-26)27(19-21-7-3-1-4-8-21)33-30(36)28(42-31(33)41)20-22-11-13-23(14-12-22)24-15-17-25(18-16-24)34(37)38/h1-18,20,27H,19H2,(H,32,35)/b28-20-/t27-/m0/s1
• InChIKey: JJSBHPCPSWWCPR-AOOQNHMPSA-N
• XLogP: 5.58
• TPSA: 126.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.74
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-nitrophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanamide?

The IUPAC name of (2S)-N-(benzenesulfonyl)-2-[(5Z)-5-[[4-(4-nitrophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanamide (CID 118728677) is (2S)-N-(benzenesulfonyl)-2-[(5Z)-5-[[4-(4-nitrophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanamide.

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

The canonical SMILES for (2S)-N-(benzenesulfonyl)-2-[(5Z)-5-[[4-(4-nitrophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanamide is O=C(NS(=O)(=O)c1ccccc1)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)SC1=S.

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

The InChIKey is JJSBHPCPSWWCPR-AOOQNHMPSA-N. The full InChI is InChI=1S/C31H23N3O6S3/c35-29(32-43(39,40)26-9-5-2-6-10-26)27(19-21-7-3-1-4-8-21)33-30(36)28(42-31(33)41)20-22-11-13-23(14-12-22)24-15-17-25(18-16-24)34(37)38/h1-18,20,27H,19H2,(H,32,35)/b28-20-/t27-/m0/s1.

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

(2S)-N-(benzenesulfonyl)-2-[(5Z)-5-[[4-(4-nitrophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanamide has a molecular weight of 629.74 g/mol, XLogP of 5.58, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(benzenesulfonyl)-2-[(5Z)-5-[[4-(4-nitrophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanamide is sourced from PubChem (CID 118728677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).