(E)-N-(2-methylsulfanylphenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide

C21H20N2O2S2 — CID 24593016

About (E)-N-(2-methylsulfanylphenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide

(E)-N-(2-methylsulfanylphenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide (PubChem CID 24593016) has the molecular formula C21H20N2O2S2 and a molecular weight of 396.54 g/mol. Its IUPAC name is (E)-N-(2-methylsulfanylphenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(2-methylsulfanylphenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
• PubChem CID: 24593016
• Molecular Formula: C21H20N2O2S2
• Molecular Weight: 396.54 g/mol
• Exact Mass: 396.10
• IUPAC Name: (E)-N-(2-methylsulfanylphenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
• SMILES: CSc1ccccc1NC(=O)/C=C/c1cccc(OCc2csc(C)n2)c1
• InChI: InChI=1S/C21H20N2O2S2/c1-15-22-17(14-27-15)13-25-18-7-5-6-16(12-18)10-11-21(24)23-19-8-3-4-9-20(19)26-2/h3-12,14H,13H2,1-2H3,(H,23,24)/b11-10+
• InChIKey: SHRSRNWOOILISX-ZHACJKMWSA-N
• XLogP: 5.40
• TPSA: 51.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.54
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-methylsulfanylphenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?

The IUPAC name of (E)-N-(2-methylsulfanylphenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide (CID 24593016) is (E)-N-(2-methylsulfanylphenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide.

What is the SMILES notation for (E)-N-(2-methylsulfanylphenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?

The canonical SMILES for (E)-N-(2-methylsulfanylphenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide is CSc1ccccc1NC(=O)/C=C/c1cccc(OCc2csc(C)n2)c1.

What is the InChIKey of (E)-N-(2-methylsulfanylphenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?

The InChIKey is SHRSRNWOOILISX-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H20N2O2S2/c1-15-22-17(14-27-15)13-25-18-7-5-6-16(12-18)10-11-21(24)23-19-8-3-4-9-20(19)26-2/h3-12,14H,13H2,1-2H3,(H,23,24)/b11-10+.

What are the key properties of (E)-N-(2-methylsulfanylphenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?

(E)-N-(2-methylsulfanylphenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide has a molecular weight of 396.54 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(2-methylsulfanylphenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 24593016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).