N-(4-methylphenyl)sulfonyl-2-[4-[[5-[[4-methyl-3-(1H-pyrrol-2-yl)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide

C30H26N4O4S2 — CID 140534470

About N-(4-methylphenyl)sulfonyl-2-[4-[[5-[[4-methyl-3-(1H-pyrrol-2-yl)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide

N-(4-methylphenyl)sulfonyl-2-[4-[[5-[[4-methyl-3-(1H-pyrrol-2-yl)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide (PubChem CID 140534470) has the molecular formula C30H26N4O4S2 and a molecular weight of 570.70 g/mol. Its IUPAC name is N-(4-methylphenyl)sulfonyl-2-[4-[[5-[[4-methyl-3-(1H-pyrrol-2-yl)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide.

Molecular Properties

• Compound Name: N-(4-methylphenyl)sulfonyl-2-[4-[[5-[[4-methyl-3-(1H-pyrrol-2-yl)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide
• PubChem CID: 140534470
• Molecular Formula: C30H26N4O4S2
• Molecular Weight: 570.70 g/mol
• Exact Mass: 570.14
• IUPAC Name: N-(4-methylphenyl)sulfonyl-2-[4-[[5-[[4-methyl-3-(1H-pyrrol-2-yl)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide
• SMILES: Cc1ccc(S(=O)(=O)NC(=O)Cc2ccc(/N=C3/NC(=O)C(=Cc4ccc(C)c(-c5ccc[nH]5)c4)S3)cc2)cc1
• InChI: InChI=1S/C30H26N4O4S2/c1-19-5-13-24(14-6-19)40(37,38)34-28(35)18-21-9-11-23(12-10-21)32-30-33-29(36)27(39-30)17-22-8-7-20(2)25(16-22)26-4-3-15-31-26/h3-17,31H,18H2,1-2H3,(H,34,35)(H,32,33,36)
• InChIKey: MUCPRMPJQSKNML-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 120.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.70
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)sulfonyl-2-[4-[[5-[[4-methyl-3-(1H-pyrrol-2-yl)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide?

The IUPAC name of N-(4-methylphenyl)sulfonyl-2-[4-[[5-[[4-methyl-3-(1H-pyrrol-2-yl)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide (CID 140534470) is N-(4-methylphenyl)sulfonyl-2-[4-[[5-[[4-methyl-3-(1H-pyrrol-2-yl)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide.

What is the SMILES notation for N-(4-methylphenyl)sulfonyl-2-[4-[[5-[[4-methyl-3-(1H-pyrrol-2-yl)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide?

The canonical SMILES for N-(4-methylphenyl)sulfonyl-2-[4-[[5-[[4-methyl-3-(1H-pyrrol-2-yl)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide is Cc1ccc(S(=O)(=O)NC(=O)Cc2ccc(/N=C3/NC(=O)C(=Cc4ccc(C)c(-c5ccc[nH]5)c4)S3)cc2)cc1.

What is the InChIKey of N-(4-methylphenyl)sulfonyl-2-[4-[[5-[[4-methyl-3-(1H-pyrrol-2-yl)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide?

The InChIKey is MUCPRMPJQSKNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O4S2/c1-19-5-13-24(14-6-19)40(37,38)34-28(35)18-21-9-11-23(12-10-21)32-30-33-29(36)27(39-30)17-22-8-7-20(2)25(16-22)26-4-3-15-31-26/h3-17,31H,18H2,1-2H3,(H,34,35)(H,32,33,36).

What are the key properties of N-(4-methylphenyl)sulfonyl-2-[4-[[5-[[4-methyl-3-(1H-pyrrol-2-yl)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide?

N-(4-methylphenyl)sulfonyl-2-[4-[[5-[[4-methyl-3-(1H-pyrrol-2-yl)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide has a molecular weight of 570.70 g/mol, XLogP of 5.24, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methylphenyl)sulfonyl-2-[4-[[5-[[4-methyl-3-(1H-pyrrol-2-yl)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide is sourced from PubChem (CID 140534470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).