(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[(2-methylquinolin-8-yl)amino]prop-2-enenitrile

C22H15ClN4S — CID 1417741

About (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[(2-methylquinolin-8-yl)amino]prop-2-enenitrile

(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[(2-methylquinolin-8-yl)amino]prop-2-enenitrile (PubChem CID 1417741) has the molecular formula C22H15ClN4S and a molecular weight of 402.91 g/mol. Its IUPAC name is (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[(2-methylquinolin-8-yl)amino]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[(2-methylquinolin-8-yl)amino]prop-2-enenitrile
• PubChem CID: 1417741
• Molecular Formula: C22H15ClN4S
• Molecular Weight: 402.91 g/mol
• Exact Mass: 402.07
• IUPAC Name: (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[(2-methylquinolin-8-yl)amino]prop-2-enenitrile
• SMILES: Cc1ccc2cccc(N/C=C(\C#N)c3nc(-c4ccc(Cl)cc4)cs3)c2n1
• InChI: InChI=1S/C22H15ClN4S/c1-14-5-6-16-3-2-4-19(21(16)26-14)25-12-17(11-24)22-27-20(13-28-22)15-7-9-18(23)10-8-15/h2-10,12-13,25H,1H3/b17-12+
• InChIKey: BCWWJURNDFWAIJ-SFQUDFHCSA-N
• XLogP: 6.30
• TPSA: 61.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.91
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[(2-methylquinolin-8-yl)amino]prop-2-enenitrile?

The IUPAC name of (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[(2-methylquinolin-8-yl)amino]prop-2-enenitrile (CID 1417741) is (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[(2-methylquinolin-8-yl)amino]prop-2-enenitrile.

What is the SMILES notation for (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[(2-methylquinolin-8-yl)amino]prop-2-enenitrile?

The canonical SMILES for (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[(2-methylquinolin-8-yl)amino]prop-2-enenitrile is Cc1ccc2cccc(N/C=C(\C#N)c3nc(-c4ccc(Cl)cc4)cs3)c2n1.

What is the InChIKey of (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[(2-methylquinolin-8-yl)amino]prop-2-enenitrile?

The InChIKey is BCWWJURNDFWAIJ-SFQUDFHCSA-N. The full InChI is InChI=1S/C22H15ClN4S/c1-14-5-6-16-3-2-4-19(21(16)26-14)25-12-17(11-24)22-27-20(13-28-22)15-7-9-18(23)10-8-15/h2-10,12-13,25H,1H3/b17-12+.

What are the key properties of (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[(2-methylquinolin-8-yl)amino]prop-2-enenitrile?

(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[(2-methylquinolin-8-yl)amino]prop-2-enenitrile has a molecular weight of 402.91 g/mol, XLogP of 6.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[(2-methylquinolin-8-yl)amino]prop-2-enenitrile is sourced from PubChem (CID 1417741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).