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

C31H22BrClN2O4S3 — CID 118728680

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

(2S)-N-(benzenesulfonyl)-3-(4-bromophenyl)-2-[(5Z)-5-[[4-(4-chlorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (PubChem CID 118728680) has the molecular formula C31H22BrClN2O4S3 and a molecular weight of 698.09 g/mol. Its IUPAC name is (2S)-N-(benzenesulfonyl)-3-(4-bromophenyl)-2-[(5Z)-5-[[4-(4-chlorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-N-(benzenesulfonyl)-3-(4-bromophenyl)-2-[(5Z)-5-[[4-(4-chlorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
• PubChem CID: 118728680
• Molecular Formula: C31H22BrClN2O4S3
• Molecular Weight: 698.09 g/mol
• Exact Mass: 695.96
• IUPAC Name: (2S)-N-(benzenesulfonyl)-3-(4-bromophenyl)-2-[(5Z)-5-[[4-(4-chlorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
• SMILES: O=C(NS(=O)(=O)c1ccccc1)[C@H](Cc1ccc(Br)cc1)N1C(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3)cc2)SC1=S
• InChI: InChI=1S/C31H22BrClN2O4S3/c32-24-14-8-20(9-15-24)18-27(29(36)34-42(38,39)26-4-2-1-3-5-26)35-30(37)28(41-31(35)40)19-21-6-10-22(11-7-21)23-12-16-25(33)17-13-23/h1-17,19,27H,18H2,(H,34,36)/b28-19-/t27-/m0/s1
• InChIKey: RYQDANONZXIWFO-QWJUGSESSA-N
• XLogP: 7.09
• TPSA: 83.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.09
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	1
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)-3-(4-bromophenyl)-2-[(5Z)-5-[[4-(4-chlorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?

The IUPAC name of (2S)-N-(benzenesulfonyl)-3-(4-bromophenyl)-2-[(5Z)-5-[[4-(4-chlorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (CID 118728680) is (2S)-N-(benzenesulfonyl)-3-(4-bromophenyl)-2-[(5Z)-5-[[4-(4-chlorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide.

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

The canonical SMILES for (2S)-N-(benzenesulfonyl)-3-(4-bromophenyl)-2-[(5Z)-5-[[4-(4-chlorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide is O=C(NS(=O)(=O)c1ccccc1)[C@H](Cc1ccc(Br)cc1)N1C(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3)cc2)SC1=S.

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

The InChIKey is RYQDANONZXIWFO-QWJUGSESSA-N. The full InChI is InChI=1S/C31H22BrClN2O4S3/c32-24-14-8-20(9-15-24)18-27(29(36)34-42(38,39)26-4-2-1-3-5-26)35-30(37)28(41-31(35)40)19-21-6-10-22(11-7-21)23-12-16-25(33)17-13-23/h1-17,19,27H,18H2,(H,34,36)/b28-19-/t27-/m0/s1.

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

(2S)-N-(benzenesulfonyl)-3-(4-bromophenyl)-2-[(5Z)-5-[[4-(4-chlorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide has a molecular weight of 698.09 g/mol, XLogP of 7.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(benzenesulfonyl)-3-(4-bromophenyl)-2-[(5Z)-5-[[4-(4-chlorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide is sourced from PubChem (CID 118728680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).