(Z)-3-[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide

C21H19ClN4O2S — CID 170914422

About (Z)-3-[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide

(Z)-3-[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 170914422) has the molecular formula C21H19ClN4O2S and a molecular weight of 426.93 g/mol. Its IUPAC name is (Z)-3-[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
• PubChem CID: 170914422
• Molecular Formula: C21H19ClN4O2S
• Molecular Weight: 426.93 g/mol
• Exact Mass: 426.09
• IUPAC Name: (Z)-3-[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
• SMILES: COc1ccc(-n2c(C)cc(/C=C(/C#N)C(=O)Nc3nc(C)cs3)c2C)cc1Cl
• InChI: InChI=1S/C21H19ClN4O2S/c1-12-11-29-21(24-12)25-20(27)16(10-23)8-15-7-13(2)26(14(15)3)17-5-6-19(28-4)18(22)9-17/h5-9,11H,1-4H3,(H,24,25,27)/b16-8-
• InChIKey: HISUVROPVFCUCK-PXNMLYILSA-N
• XLogP: 5.07
• TPSA: 79.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.93
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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)-3-[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide?

The IUPAC name of (Z)-3-[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide (CID 170914422) is (Z)-3-[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide.

What is the SMILES notation for (Z)-3-[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide?

The canonical SMILES for (Z)-3-[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide is COc1ccc(-n2c(C)cc(/C=C(/C#N)C(=O)Nc3nc(C)cs3)c2C)cc1Cl.

What is the InChIKey of (Z)-3-[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide?

The InChIKey is HISUVROPVFCUCK-PXNMLYILSA-N. The full InChI is InChI=1S/C21H19ClN4O2S/c1-12-11-29-21(24-12)25-20(27)16(10-23)8-15-7-13(2)26(14(15)3)17-5-6-19(28-4)18(22)9-17/h5-9,11H,1-4H3,(H,24,25,27)/b16-8-.

What are the key properties of (Z)-3-[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide?

(Z)-3-[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 426.93 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 170914422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).