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

C31H21BrClN3O6S3 — CID 118728695

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

(2S)-3-(4-bromophenyl)-2-[(5Z)-5-[[4-(4-chlorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)sulfonylpropanamide (PubChem CID 118728695) has the molecular formula C31H21BrClN3O6S3 and a molecular weight of 743.08 g/mol. Its IUPAC name is (2S)-3-(4-bromophenyl)-2-[(5Z)-5-[[4-(4-chlorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)sulfonylpropanamide.

Molecular Properties

• Compound Name: (2S)-3-(4-bromophenyl)-2-[(5Z)-5-[[4-(4-chlorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)sulfonylpropanamide
• PubChem CID: 118728695
• Molecular Formula: C31H21BrClN3O6S3
• Molecular Weight: 743.08 g/mol
• Exact Mass: 740.95
• IUPAC Name: (2S)-3-(4-bromophenyl)-2-[(5Z)-5-[[4-(4-chlorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)sulfonylpropanamide
• SMILES: O=C(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)[C@H](Cc1ccc(Br)cc1)N1C(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3)cc2)SC1=S
• InChI: InChI=1S/C31H21BrClN3O6S3/c32-23-9-3-19(4-10-23)17-27(29(37)34-45(41,42)26-15-13-25(14-16-26)36(39)40)35-30(38)28(44-31(35)43)18-20-1-5-21(6-2-20)22-7-11-24(33)12-8-22/h1-16,18,27H,17H2,(H,34,37)/b28-18-/t27-/m0/s1
• InChIKey: XZEBFHCFALOIHZ-ZNBSHBAVSA-N
• XLogP: 7.00
• 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	743.08
LogP ≤ 5	7.00
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)-3-(4-bromophenyl)-2-[(5Z)-5-[[4-(4-chlorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)sulfonylpropanamide?

The IUPAC name of (2S)-3-(4-bromophenyl)-2-[(5Z)-5-[[4-(4-chlorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)sulfonylpropanamide (CID 118728695) is (2S)-3-(4-bromophenyl)-2-[(5Z)-5-[[4-(4-chlorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)sulfonylpropanamide.

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

The canonical SMILES for (2S)-3-(4-bromophenyl)-2-[(5Z)-5-[[4-(4-chlorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)sulfonylpropanamide is O=C(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)[C@H](Cc1ccc(Br)cc1)N1C(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3)cc2)SC1=S.

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

The InChIKey is XZEBFHCFALOIHZ-ZNBSHBAVSA-N. The full InChI is InChI=1S/C31H21BrClN3O6S3/c32-23-9-3-19(4-10-23)17-27(29(37)34-45(41,42)26-15-13-25(14-16-26)36(39)40)35-30(38)28(44-31(35)43)18-20-1-5-21(6-2-20)22-7-11-24(33)12-8-22/h1-16,18,27H,17H2,(H,34,37)/b28-18-/t27-/m0/s1.

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

(2S)-3-(4-bromophenyl)-2-[(5Z)-5-[[4-(4-chlorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)sulfonylpropanamide has a molecular weight of 743.08 g/mol, XLogP of 7.00, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(4-bromophenyl)-2-[(5Z)-5-[[4-(4-chlorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)sulfonylpropanamide is sourced from PubChem (CID 118728695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).