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

C23H24N2O4S2 — CID 173145145

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

3-(4-butylsulfonylphenyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 173145145) has the molecular formula C23H24N2O4S2 and a molecular weight of 456.59 g/mol. Its IUPAC name is 3-(4-butylsulfonylphenyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-(4-butylsulfonylphenyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
• PubChem CID: 173145145
• Molecular Formula: C23H24N2O4S2
• Molecular Weight: 456.59 g/mol
• Exact Mass: 456.12
• IUPAC Name: 3-(4-butylsulfonylphenyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
• SMILES: CCCCS(=O)(=O)c1ccc(C=CC(=O)Nc2nc(-c3ccc(OC)cc3)cs2)cc1
• InChI: InChI=1S/C23H24N2O4S2/c1-3-4-15-31(27,28)20-12-5-17(6-13-20)7-14-22(26)25-23-24-21(16-30-23)18-8-10-19(29-2)11-9-18/h5-14,16H,3-4,15H2,1-2H3,(H,24,25,26)
• InChIKey: BTFVOTLYVFKSNT-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 85.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.59
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
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 3-(4-butylsulfonylphenyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide?

The IUPAC name of 3-(4-butylsulfonylphenyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide (CID 173145145) is 3-(4-butylsulfonylphenyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide.

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

The canonical SMILES for 3-(4-butylsulfonylphenyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide is CCCCS(=O)(=O)c1ccc(C=CC(=O)Nc2nc(-c3ccc(OC)cc3)cs2)cc1.

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

The InChIKey is BTFVOTLYVFKSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4S2/c1-3-4-15-31(27,28)20-12-5-17(6-13-20)7-14-22(26)25-23-24-21(16-30-23)18-8-10-19(29-2)11-9-18/h5-14,16H,3-4,15H2,1-2H3,(H,24,25,26).

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

3-(4-butylsulfonylphenyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 456.59 g/mol, XLogP of 5.04, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-butylsulfonylphenyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 173145145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).