N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-[4-[(4-methylphenyl)methylsulfonyl]phenyl]prop-2-enamide

C27H24N2O4S2 — CID 91494865

About N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-[4-[(4-methylphenyl)methylsulfonyl]phenyl]prop-2-enamide

N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-[4-[(4-methylphenyl)methylsulfonyl]phenyl]prop-2-enamide (PubChem CID 91494865) has the molecular formula C27H24N2O4S2 and a molecular weight of 504.63 g/mol. Its IUPAC name is N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-[4-[(4-methylphenyl)methylsulfonyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-[4-[(4-methylphenyl)methylsulfonyl]phenyl]prop-2-enamide
• PubChem CID: 91494865
• Molecular Formula: C27H24N2O4S2
• Molecular Weight: 504.63 g/mol
• Exact Mass: 504.12
• IUPAC Name: N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-[4-[(4-methylphenyl)methylsulfonyl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)N(c1ccc(S(=O)(=O)Cc2ccc(C)cc2)cc1)c1nc(-c2ccc(OC)cc2)cs1
• InChI: InChI=1S/C27H24N2O4S2/c1-4-26(30)29(27-28-25(17-34-27)21-9-13-23(33-3)14-10-21)22-11-15-24(16-12-22)35(31,32)18-20-7-5-19(2)6-8-20/h4-17H,1,18H2,2-3H3
• InChIKey: PNCQYWQHEWTYDT-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 76.57 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.63
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-[4-[(4-methylphenyl)methylsulfonyl]phenyl]prop-2-enamide?

The IUPAC name of N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-[4-[(4-methylphenyl)methylsulfonyl]phenyl]prop-2-enamide (CID 91494865) is N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-[4-[(4-methylphenyl)methylsulfonyl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-[4-[(4-methylphenyl)methylsulfonyl]phenyl]prop-2-enamide?

The canonical SMILES for N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-[4-[(4-methylphenyl)methylsulfonyl]phenyl]prop-2-enamide is C=CC(=O)N(c1ccc(S(=O)(=O)Cc2ccc(C)cc2)cc1)c1nc(-c2ccc(OC)cc2)cs1.

What is the InChIKey of N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-[4-[(4-methylphenyl)methylsulfonyl]phenyl]prop-2-enamide?

The InChIKey is PNCQYWQHEWTYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O4S2/c1-4-26(30)29(27-28-25(17-34-27)21-9-13-23(33-3)14-10-21)22-11-15-24(16-12-22)35(31,32)18-20-7-5-19(2)6-8-20/h4-17H,1,18H2,2-3H3.

What are the key properties of N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-[4-[(4-methylphenyl)methylsulfonyl]phenyl]prop-2-enamide?

N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-[4-[(4-methylphenyl)methylsulfonyl]phenyl]prop-2-enamide has a molecular weight of 504.63 g/mol, XLogP of 5.95, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-[4-[(4-methylphenyl)methylsulfonyl]phenyl]prop-2-enamide is sourced from PubChem (CID 91494865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).