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

C27H24N2O5S2 — CID 87722246

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

(Z)-3-[4-[(4-methoxyphenyl)methylsulfonyl]phenyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 87722246) has the molecular formula C27H24N2O5S2 and a molecular weight of 520.63 g/mol. Its IUPAC name is (Z)-3-[4-[(4-methoxyphenyl)methylsulfonyl]phenyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[4-[(4-methoxyphenyl)methylsulfonyl]phenyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
• PubChem CID: 87722246
• Molecular Formula: C27H24N2O5S2
• Molecular Weight: 520.63 g/mol
• Exact Mass: 520.11
• IUPAC Name: (Z)-3-[4-[(4-methoxyphenyl)methylsulfonyl]phenyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
• SMILES: COc1ccc(CS(=O)(=O)c2ccc(/C=C\C(=O)Nc3nc(-c4ccc(OC)cc4)cs3)cc2)cc1
• InChI: InChI=1S/C27H24N2O5S2/c1-33-22-10-3-20(4-11-22)18-36(31,32)24-14-5-19(6-15-24)7-16-26(30)29-27-28-25(17-35-27)21-8-12-23(34-2)13-9-21/h3-17H,18H2,1-2H3,(H,28,29,30)/b16-7-
• InChIKey: JSEOBHNUOFUQAC-APSNUPSMSA-N
• XLogP: 5.45
• TPSA: 94.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.63
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (Z)-3-[4-[(4-methoxyphenyl)methylsulfonyl]phenyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide (CID 87722246) is (Z)-3-[4-[(4-methoxyphenyl)methylsulfonyl]phenyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide.

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

The canonical SMILES for (Z)-3-[4-[(4-methoxyphenyl)methylsulfonyl]phenyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide is COc1ccc(CS(=O)(=O)c2ccc(/C=C\C(=O)Nc3nc(-c4ccc(OC)cc4)cs3)cc2)cc1.

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

The InChIKey is JSEOBHNUOFUQAC-APSNUPSMSA-N. The full InChI is InChI=1S/C27H24N2O5S2/c1-33-22-10-3-20(4-11-22)18-36(31,32)24-14-5-19(6-15-24)7-16-26(30)29-27-28-25(17-35-27)21-8-12-23(34-2)13-9-21/h3-17H,18H2,1-2H3,(H,28,29,30)/b16-7-.

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

(Z)-3-[4-[(4-methoxyphenyl)methylsulfonyl]phenyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 520.63 g/mol, XLogP of 5.45, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[4-[(4-methoxyphenyl)methylsulfonyl]phenyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 87722246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).