2-[4-[[5-[iodo-(4-methyl-3-pyrrol-1-ylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-N-(4-methylphenyl)sulfonylacetamide

C30H25IN4O4S2 — CID 173142424

About 2-[4-[[5-[iodo-(4-methyl-3-pyrrol-1-ylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-N-(4-methylphenyl)sulfonylacetamide

2-[4-[[5-[iodo-(4-methyl-3-pyrrol-1-ylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-N-(4-methylphenyl)sulfonylacetamide (PubChem CID 173142424) has the molecular formula C30H25IN4O4S2 and a molecular weight of 696.59 g/mol. Its IUPAC name is 2-[4-[[5-[iodo-(4-methyl-3-pyrrol-1-ylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-N-(4-methylphenyl)sulfonylacetamide.

Molecular Properties

• Compound Name: 2-[4-[[5-[iodo-(4-methyl-3-pyrrol-1-ylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-N-(4-methylphenyl)sulfonylacetamide
• PubChem CID: 173142424
• Molecular Formula: C30H25IN4O4S2
• Molecular Weight: 696.59 g/mol
• Exact Mass: 696.04
• IUPAC Name: 2-[4-[[5-[iodo-(4-methyl-3-pyrrol-1-ylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-N-(4-methylphenyl)sulfonylacetamide
• SMILES: Cc1ccc(S(=O)(=O)NC(=O)Cc2ccc(/N=C3\NC(=O)C(=C(I)c4ccc(C)c(-n5cccc5)c4)S3)cc2)cc1
• InChI: InChI=1S/C30H25IN4O4S2/c1-19-5-13-24(14-6-19)41(38,39)34-26(36)17-21-8-11-23(12-9-21)32-30-33-29(37)28(40-30)27(31)22-10-7-20(2)25(18-22)35-15-3-4-16-35/h3-16,18H,17H2,1-2H3,(H,34,36)(H,32,33,37)
• InChIKey: BGIXXCSBNCLERN-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 109.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.59
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-[[5-[iodo-(4-methyl-3-pyrrol-1-ylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-N-(4-methylphenyl)sulfonylacetamide (CID 173142424) is 2-[4-[[5-[iodo-(4-methyl-3-pyrrol-1-ylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-N-(4-methylphenyl)sulfonylacetamide.

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

The canonical SMILES for 2-[4-[[5-[iodo-(4-methyl-3-pyrrol-1-ylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-N-(4-methylphenyl)sulfonylacetamide is Cc1ccc(S(=O)(=O)NC(=O)Cc2ccc(/N=C3\NC(=O)C(=C(I)c4ccc(C)c(-n5cccc5)c4)S3)cc2)cc1.

What is the InChIKey of 2-[4-[[5-[iodo-(4-methyl-3-pyrrol-1-ylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-N-(4-methylphenyl)sulfonylacetamide?

The InChIKey is BGIXXCSBNCLERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25IN4O4S2/c1-19-5-13-24(14-6-19)41(38,39)34-26(36)17-21-8-11-23(12-9-21)32-30-33-29(37)28(40-30)27(31)22-10-7-20(2)25(18-22)35-15-3-4-16-35/h3-16,18H,17H2,1-2H3,(H,34,36)(H,32,33,37).

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

2-[4-[[5-[iodo-(4-methyl-3-pyrrol-1-ylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-N-(4-methylphenyl)sulfonylacetamide has a molecular weight of 696.59 g/mol, XLogP of 5.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[5-[iodo-(4-methyl-3-pyrrol-1-ylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-N-(4-methylphenyl)sulfonylacetamide is sourced from PubChem (CID 173142424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).