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

C29H28N2O4S2 — CID 90937329

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

N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-[4-[(4-propan-2-ylphenyl)methylsulfonyl]phenyl]prop-2-enamide (PubChem CID 90937329) has the molecular formula C29H28N2O4S2 and a molecular weight of 532.69 g/mol. Its IUPAC name is N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-[4-[(4-propan-2-ylphenyl)methylsulfonyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-[4-[(4-propan-2-ylphenyl)methylsulfonyl]phenyl]prop-2-enamide
• PubChem CID: 90937329
• Molecular Formula: C29H28N2O4S2
• Molecular Weight: 532.69 g/mol
• Exact Mass: 532.15
• IUPAC Name: N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-[4-[(4-propan-2-ylphenyl)methylsulfonyl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)N(c1ccc(S(=O)(=O)Cc2ccc(C(C)C)cc2)cc1)c1nc(-c2ccc(OC)cc2)cs1
• InChI: InChI=1S/C29H28N2O4S2/c1-5-28(32)31(29-30-27(18-36-29)23-10-14-25(35-4)15-11-23)24-12-16-26(17-13-24)37(33,34)19-21-6-8-22(9-7-21)20(2)3/h5-18,20H,1,19H2,2-4H3
• InChIKey: DLXPWKJBTANXAD-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 76.57 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.69
LogP ≤ 5	6.77
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-propan-2-ylphenyl)methylsulfonyl]phenyl]prop-2-enamide?

The IUPAC name of N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-[4-[(4-propan-2-ylphenyl)methylsulfonyl]phenyl]prop-2-enamide (CID 90937329) is N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-[4-[(4-propan-2-ylphenyl)methylsulfonyl]phenyl]prop-2-enamide.

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

The canonical SMILES for N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-[4-[(4-propan-2-ylphenyl)methylsulfonyl]phenyl]prop-2-enamide is C=CC(=O)N(c1ccc(S(=O)(=O)Cc2ccc(C(C)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-propan-2-ylphenyl)methylsulfonyl]phenyl]prop-2-enamide?

The InChIKey is DLXPWKJBTANXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O4S2/c1-5-28(32)31(29-30-27(18-36-29)23-10-14-25(35-4)15-11-23)24-12-16-26(17-13-24)37(33,34)19-21-6-8-22(9-7-21)20(2)3/h5-18,20H,1,19H2,2-4H3.

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

N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-[4-[(4-propan-2-ylphenyl)methylsulfonyl]phenyl]prop-2-enamide has a molecular weight of 532.69 g/mol, XLogP of 6.77, 9 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-propan-2-ylphenyl)methylsulfonyl]phenyl]prop-2-enamide is sourced from PubChem (CID 90937329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).