5-[[5-(2-hexa-2,4-dien-3-yl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrole-2-carboxylic acid

C24H21N3O3S — CID 123699802

About 5-[[5-(2-hexa-2,4-dien-3-yl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrole-2-carboxylic acid

5-[[5-(2-hexa-2,4-dien-3-yl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrole-2-carboxylic acid (PubChem CID 123699802) has the molecular formula C24H21N3O3S and a molecular weight of 431.52 g/mol. Its IUPAC name is 5-[[5-(2-hexa-2,4-dien-3-yl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[5-(2-hexa-2,4-dien-3-yl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrole-2-carboxylic acid
• PubChem CID: 123699802
• Molecular Formula: C24H21N3O3S
• Molecular Weight: 431.52 g/mol
• Exact Mass: 431.13
• IUPAC Name: 5-[[5-(2-hexa-2,4-dien-3-yl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrole-2-carboxylic acid
• SMILES: CC=CC(=CC)c1nc(-c2ccc3c(c2)C(=Cc2[nH]c(C(=O)O)cc2C)C(=O)N3)cs1
• InChI: InChI=1S/C24H21N3O3S/c1-4-6-14(5-2)23-27-21(12-31-23)15-7-8-18-16(10-15)17(22(28)26-18)11-19-13(3)9-20(25-19)24(29)30/h4-12,25H,1-3H3,(H,26,28)(H,29,30)
• InChIKey: LKGFRBBVSWIIPJ-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 95.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.52
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(2-hexa-2,4-dien-3-yl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrole-2-carboxylic acid?

The IUPAC name of 5-[[5-(2-hexa-2,4-dien-3-yl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrole-2-carboxylic acid (CID 123699802) is 5-[[5-(2-hexa-2,4-dien-3-yl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrole-2-carboxylic acid.

What is the SMILES notation for 5-[[5-(2-hexa-2,4-dien-3-yl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrole-2-carboxylic acid?

The canonical SMILES for 5-[[5-(2-hexa-2,4-dien-3-yl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrole-2-carboxylic acid is CC=CC(=CC)c1nc(-c2ccc3c(c2)C(=Cc2[nH]c(C(=O)O)cc2C)C(=O)N3)cs1.

What is the InChIKey of 5-[[5-(2-hexa-2,4-dien-3-yl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrole-2-carboxylic acid?

The InChIKey is LKGFRBBVSWIIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3S/c1-4-6-14(5-2)23-27-21(12-31-23)15-7-8-18-16(10-15)17(22(28)26-18)11-19-13(3)9-20(25-19)24(29)30/h4-12,25H,1-3H3,(H,26,28)(H,29,30).

What are the key properties of 5-[[5-(2-hexa-2,4-dien-3-yl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrole-2-carboxylic acid?

5-[[5-(2-hexa-2,4-dien-3-yl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 431.52 g/mol, XLogP of 5.62, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-(2-hexa-2,4-dien-3-yl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 123699802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).