(E)-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide

C23H22N4OS — CID 108751970

About (E)-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide

(E)-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide (PubChem CID 108751970) has the molecular formula C23H22N4OS and a molecular weight of 402.52 g/mol. Its IUPAC name is (E)-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
• PubChem CID: 108751970
• Molecular Formula: C23H22N4OS
• Molecular Weight: 402.52 g/mol
• Exact Mass: 402.15
• IUPAC Name: (E)-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
• SMILES: Cc1ccc(-c2csc3nc(NC(=O)/C=C/c4ccc(C(C)C)cc4)nn23)cc1
• InChI: InChI=1S/C23H22N4OS/c1-15(2)18-11-6-17(7-12-18)8-13-21(28)24-22-25-23-27(26-22)20(14-29-23)19-9-4-16(3)5-10-19/h4-15H,1-3H3,(H,24,26,28)/b13-8+
• InChIKey: YJAUNYRVDLWGIA-MDWZMJQESA-N
• XLogP: 5.54
• TPSA: 59.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.52
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
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 (E)-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide?

The IUPAC name of (E)-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide (CID 108751970) is (E)-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide.

What is the SMILES notation for (E)-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide?

The canonical SMILES for (E)-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide is Cc1ccc(-c2csc3nc(NC(=O)/C=C/c4ccc(C(C)C)cc4)nn23)cc1.

What is the InChIKey of (E)-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide?

The InChIKey is YJAUNYRVDLWGIA-MDWZMJQESA-N. The full InChI is InChI=1S/C23H22N4OS/c1-15(2)18-11-6-17(7-12-18)8-13-21(28)24-22-25-23-27(26-22)20(14-29-23)19-9-4-16(3)5-10-19/h4-15H,1-3H3,(H,24,26,28)/b13-8+.

What are the key properties of (E)-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide?

(E)-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide has a molecular weight of 402.52 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide is sourced from PubChem (CID 108751970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).