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

C31H21Cl2N3O6S3 — CID 118728686

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

(2S)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[(5Z)-5-[[4-(4-chlorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanamide (PubChem CID 118728686) has the molecular formula C31H21Cl2N3O6S3 and a molecular weight of 698.63 g/mol. Its IUPAC name is (2S)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[(5Z)-5-[[4-(4-chlorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[(5Z)-5-[[4-(4-chlorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanamide
• PubChem CID: 118728686
• Molecular Formula: C31H21Cl2N3O6S3
• Molecular Weight: 698.63 g/mol
• Exact Mass: 697.00
• IUPAC Name: (2S)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[(5Z)-5-[[4-(4-chlorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanamide
• SMILES: O=C(NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3)cc2)SC1=S
• InChI: InChI=1S/C31H21Cl2N3O6S3/c32-23-12-10-22(11-13-23)21-8-6-20(7-9-21)17-28-30(38)35(31(43)44-28)27(16-19-4-2-1-3-5-19)29(37)34-45(41,42)24-14-15-25(33)26(18-24)36(39)40/h1-15,17-18,27H,16H2,(H,34,37)/b28-17-/t27-/m0/s1
• InChIKey: XHKNIWAQOMDZOS-CGBWALKFSA-N
• XLogP: 6.89
• TPSA: 126.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.63
LogP ≤ 5	6.89
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-(4-chloro-3-nitrophenyl)sulfonyl-2-[(5Z)-5-[[4-(4-chlorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanamide?

The IUPAC name of (2S)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[(5Z)-5-[[4-(4-chlorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanamide (CID 118728686) is (2S)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[(5Z)-5-[[4-(4-chlorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanamide.

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

The canonical SMILES for (2S)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[(5Z)-5-[[4-(4-chlorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanamide is O=C(NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3)cc2)SC1=S.

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

The InChIKey is XHKNIWAQOMDZOS-CGBWALKFSA-N. The full InChI is InChI=1S/C31H21Cl2N3O6S3/c32-23-12-10-22(11-13-23)21-8-6-20(7-9-21)17-28-30(38)35(31(43)44-28)27(16-19-4-2-1-3-5-19)29(37)34-45(41,42)24-14-15-25(33)26(18-24)36(39)40/h1-15,17-18,27H,16H2,(H,34,37)/b28-17-/t27-/m0/s1.

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

(2S)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[(5Z)-5-[[4-(4-chlorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanamide has a molecular weight of 698.63 g/mol, XLogP of 6.89, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[(5Z)-5-[[4-(4-chlorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanamide is sourced from PubChem (CID 118728686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).