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

C31H21ClN4O8S3 — CID 118728687

About (2S)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[(5Z)-5-[[4-(4-nitrophenyl)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-nitrophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanamide (PubChem CID 118728687) has the molecular formula C31H21ClN4O8S3 and a molecular weight of 709.18 g/mol. Its IUPAC name is (2S)-N-(4-chloro-3-nitrophenyl)sulfonyl-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-(4-chloro-3-nitrophenyl)sulfonyl-2-[(5Z)-5-[[4-(4-nitrophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanamide
• PubChem CID: 118728687
• Molecular Formula: C31H21ClN4O8S3
• Molecular Weight: 709.18 g/mol
• Exact Mass: 708.02
• IUPAC Name: (2S)-N-(4-chloro-3-nitrophenyl)sulfonyl-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)c1ccc(Cl)c([N+](=O)[O-])c1)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)SC1=S
• InChI: InChI=1S/C31H21ClN4O8S3/c32-25-15-14-24(18-26(25)36(41)42)47(43,44)33-29(37)27(16-19-4-2-1-3-5-19)34-30(38)28(46-31(34)45)17-20-6-8-21(9-7-20)22-10-12-23(13-11-22)35(39)40/h1-15,17-18,27H,16H2,(H,33,37)/b28-17-/t27-/m0/s1
• InChIKey: LXFPBEUNDZXSKO-CGBWALKFSA-N
• XLogP: 6.14
• TPSA: 169.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.18
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-nitrophenyl)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-nitrophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanamide (CID 118728687) is (2S)-N-(4-chloro-3-nitrophenyl)sulfonyl-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-(4-chloro-3-nitrophenyl)sulfonyl-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-(4-chloro-3-nitrophenyl)sulfonyl-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)c1ccc(Cl)c([N+](=O)[O-])c1)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)SC1=S.

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

The InChIKey is LXFPBEUNDZXSKO-CGBWALKFSA-N. The full InChI is InChI=1S/C31H21ClN4O8S3/c32-25-15-14-24(18-26(25)36(41)42)47(43,44)33-29(37)27(16-19-4-2-1-3-5-19)34-30(38)28(46-31(34)45)17-20-6-8-21(9-7-20)22-10-12-23(13-11-22)35(39)40/h1-15,17-18,27H,16H2,(H,33,37)/b28-17-/t27-/m0/s1.

What are the key properties of (2S)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[(5Z)-5-[[4-(4-nitrophenyl)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-nitrophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanamide has a molecular weight of 709.18 g/mol, XLogP of 6.14, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[(5Z)-5-[[4-(4-nitrophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanamide is sourced from PubChem (CID 118728687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).