3-(4-tert-butylphenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]prop-2-enamide

C27H26N2OS — CID 4522105

About 3-(4-tert-butylphenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]prop-2-enamide

3-(4-tert-butylphenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]prop-2-enamide (PubChem CID 4522105) has the molecular formula C27H26N2OS and a molecular weight of 426.59 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-(4-tert-butylphenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]prop-2-enamide
• PubChem CID: 4522105
• Molecular Formula: C27H26N2OS
• Molecular Weight: 426.59 g/mol
• Exact Mass: 426.18
• IUPAC Name: 3-(4-tert-butylphenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]prop-2-enamide
• SMILES: Cc1ccc2nc(-c3ccc(NC(=O)C=Cc4ccc(C(C)(C)C)cc4)cc3)sc2c1
• InChI: InChI=1S/C27H26N2OS/c1-18-5-15-23-24(17-18)31-26(29-23)20-9-13-22(14-10-20)28-25(30)16-8-19-6-11-21(12-7-19)27(2,3)4/h5-17H,1-4H3,(H,28,30)
• InChIKey: HNAXXILQQQVAJF-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 41.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.59
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]prop-2-enamide?

The IUPAC name of 3-(4-tert-butylphenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]prop-2-enamide (CID 4522105) is 3-(4-tert-butylphenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]prop-2-enamide.

What is the SMILES notation for 3-(4-tert-butylphenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]prop-2-enamide?

The canonical SMILES for 3-(4-tert-butylphenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]prop-2-enamide is Cc1ccc2nc(-c3ccc(NC(=O)C=Cc4ccc(C(C)(C)C)cc4)cc3)sc2c1.

What is the InChIKey of 3-(4-tert-butylphenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]prop-2-enamide?

The InChIKey is HNAXXILQQQVAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2OS/c1-18-5-15-23-24(17-18)31-26(29-23)20-9-13-22(14-10-20)28-25(30)16-8-19-6-11-21(12-7-19)27(2,3)4/h5-17H,1-4H3,(H,28,30).

What are the key properties of 3-(4-tert-butylphenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]prop-2-enamide?

3-(4-tert-butylphenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]prop-2-enamide has a molecular weight of 426.59 g/mol, XLogP of 7.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-tert-butylphenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 4522105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).