2,4-dimethyl-5-[[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid

C24H18N4O3S — CID 123461328

About 2,4-dimethyl-5-[[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid

2,4-dimethyl-5-[[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid (PubChem CID 123461328) has the molecular formula C24H18N4O3S and a molecular weight of 442.50 g/mol. Its IUPAC name is 2,4-dimethyl-5-[[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 2,4-dimethyl-5-[[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid
• PubChem CID: 123461328
• Molecular Formula: C24H18N4O3S
• Molecular Weight: 442.50 g/mol
• Exact Mass: 442.11
• IUPAC Name: 2,4-dimethyl-5-[[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid
• SMILES: Cc1[nH]c(C=C2C(=O)Nc3ncc(-c4csc(-c5ccccc5)n4)cc32)c(C)c1C(=O)O
• InChI: InChI=1S/C24H18N4O3S/c1-12-18(26-13(2)20(12)24(30)31)9-17-16-8-15(10-25-21(16)28-22(17)29)19-11-32-23(27-19)14-6-4-3-5-7-14/h3-11,26H,1-2H3,(H,30,31)(H,25,28,29)
• InChIKey: ICOAFZRTXAYMCS-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.50
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-[[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid?

The IUPAC name of 2,4-dimethyl-5-[[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid (CID 123461328) is 2,4-dimethyl-5-[[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid.

What is the SMILES notation for 2,4-dimethyl-5-[[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid?

The canonical SMILES for 2,4-dimethyl-5-[[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid is Cc1[nH]c(C=C2C(=O)Nc3ncc(-c4csc(-c5ccccc5)n4)cc32)c(C)c1C(=O)O.

What is the InChIKey of 2,4-dimethyl-5-[[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid?

The InChIKey is ICOAFZRTXAYMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O3S/c1-12-18(26-13(2)20(12)24(30)31)9-17-16-8-15(10-25-21(16)28-22(17)29)19-11-32-23(27-19)14-6-4-3-5-7-14/h3-11,26H,1-2H3,(H,30,31)(H,25,28,29).

What are the key properties of 2,4-dimethyl-5-[[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid?

2,4-dimethyl-5-[[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid has a molecular weight of 442.50 g/mol, XLogP of 5.01, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dimethyl-5-[[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 123461328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).