(Z)-2-cyano-3-(2-methyl-1H-indol-3-yl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide

C22H16N4OS — CID 170913005

About (Z)-2-cyano-3-(2-methyl-1H-indol-3-yl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide

(Z)-2-cyano-3-(2-methyl-1H-indol-3-yl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 170913005) has the molecular formula C22H16N4OS and a molecular weight of 384.46 g/mol. Its IUPAC name is (Z)-2-cyano-3-(2-methyl-1H-indol-3-yl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-(2-methyl-1H-indol-3-yl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
• PubChem CID: 170913005
• Molecular Formula: C22H16N4OS
• Molecular Weight: 384.46 g/mol
• Exact Mass: 384.10
• IUPAC Name: (Z)-2-cyano-3-(2-methyl-1H-indol-3-yl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
• SMILES: Cc1[nH]c2ccccc2c1/C=C(/C#N)C(=O)Nc1nc(-c2ccccc2)cs1
• InChI: InChI=1S/C22H16N4OS/c1-14-18(17-9-5-6-10-19(17)24-14)11-16(12-23)21(27)26-22-25-20(13-28-22)15-7-3-2-4-8-15/h2-11,13,24H,1H3,(H,25,26,27)/b16-11-
• InChIKey: BYSDLMSZTKHTNA-WJDWOHSUSA-N
• XLogP: 5.15
• TPSA: 81.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	384.46
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(2-methyl-1H-indol-3-yl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide?

The IUPAC name of (Z)-2-cyano-3-(2-methyl-1H-indol-3-yl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide (CID 170913005) is (Z)-2-cyano-3-(2-methyl-1H-indol-3-yl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide.

What is the SMILES notation for (Z)-2-cyano-3-(2-methyl-1H-indol-3-yl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide?

The canonical SMILES for (Z)-2-cyano-3-(2-methyl-1H-indol-3-yl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide is Cc1[nH]c2ccccc2c1/C=C(/C#N)C(=O)Nc1nc(-c2ccccc2)cs1.

What is the InChIKey of (Z)-2-cyano-3-(2-methyl-1H-indol-3-yl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide?

The InChIKey is BYSDLMSZTKHTNA-WJDWOHSUSA-N. The full InChI is InChI=1S/C22H16N4OS/c1-14-18(17-9-5-6-10-19(17)24-14)11-16(12-23)21(27)26-22-25-20(13-28-22)15-7-3-2-4-8-15/h2-11,13,24H,1H3,(H,25,26,27)/b16-11-.

What are the key properties of (Z)-2-cyano-3-(2-methyl-1H-indol-3-yl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide?

(Z)-2-cyano-3-(2-methyl-1H-indol-3-yl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 384.46 g/mol, XLogP of 5.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-3-(2-methyl-1H-indol-3-yl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 170913005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).