(Z)-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-2,3-diphenylprop-2-enamide

C27H22N4O2S — CID 108755058

About (Z)-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-2,3-diphenylprop-2-enamide

(Z)-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-2,3-diphenylprop-2-enamide (PubChem CID 108755058) has the molecular formula C27H22N4O2S and a molecular weight of 466.57 g/mol. Its IUPAC name is (Z)-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-2,3-diphenylprop-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-2,3-diphenylprop-2-enamide
• PubChem CID: 108755058
• Molecular Formula: C27H22N4O2S
• Molecular Weight: 466.57 g/mol
• Exact Mass: 466.15
• IUPAC Name: (Z)-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-2,3-diphenylprop-2-enamide
• SMILES: COc1ccc2nc(-n3nc(C)cc3NC(=O)/C(=C\c3ccccc3)c3ccccc3)sc2c1
• InChI: InChI=1S/C27H22N4O2S/c1-18-15-25(31(30-18)27-28-23-14-13-21(33-2)17-24(23)34-27)29-26(32)22(20-11-7-4-8-12-20)16-19-9-5-3-6-10-19/h3-17H,1-2H3,(H,29,32)/b22-16-
• InChIKey: NQQYAFDGTQPKDI-JWGURIENSA-N
• XLogP: 5.98
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.57
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-2,3-diphenylprop-2-enamide?

The IUPAC name of (Z)-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-2,3-diphenylprop-2-enamide (CID 108755058) is (Z)-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-2,3-diphenylprop-2-enamide.

What is the SMILES notation for (Z)-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-2,3-diphenylprop-2-enamide?

The canonical SMILES for (Z)-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-2,3-diphenylprop-2-enamide is COc1ccc2nc(-n3nc(C)cc3NC(=O)/C(=C\c3ccccc3)c3ccccc3)sc2c1.

What is the InChIKey of (Z)-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-2,3-diphenylprop-2-enamide?

The InChIKey is NQQYAFDGTQPKDI-JWGURIENSA-N. The full InChI is InChI=1S/C27H22N4O2S/c1-18-15-25(31(30-18)27-28-23-14-13-21(33-2)17-24(23)34-27)29-26(32)22(20-11-7-4-8-12-20)16-19-9-5-3-6-10-19/h3-17H,1-2H3,(H,29,32)/b22-16-.

What are the key properties of (Z)-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-2,3-diphenylprop-2-enamide?

(Z)-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-2,3-diphenylprop-2-enamide has a molecular weight of 466.57 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-2,3-diphenylprop-2-enamide is sourced from PubChem (CID 108755058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).