(E)-N-(4-chloro-2-methoxy-5-methylphenyl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide

C22H21ClN2O3S — CID 18278222

About (E)-N-(4-chloro-2-methoxy-5-methylphenyl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide

(E)-N-(4-chloro-2-methoxy-5-methylphenyl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide (PubChem CID 18278222) has the molecular formula C22H21ClN2O3S and a molecular weight of 428.94 g/mol. Its IUPAC name is (E)-N-(4-chloro-2-methoxy-5-methylphenyl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(4-chloro-2-methoxy-5-methylphenyl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
• PubChem CID: 18278222
• Molecular Formula: C22H21ClN2O3S
• Molecular Weight: 428.94 g/mol
• Exact Mass: 428.10
• IUPAC Name: (E)-N-(4-chloro-2-methoxy-5-methylphenyl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
• SMILES: COc1cc(Cl)c(C)cc1NC(=O)/C=C/c1ccc(OCc2csc(C)n2)cc1
• InChI: InChI=1S/C22H21ClN2O3S/c1-14-10-20(21(27-3)11-19(14)23)25-22(26)9-6-16-4-7-18(8-5-16)28-12-17-13-29-15(2)24-17/h4-11,13H,12H2,1-3H3,(H,25,26)/b9-6+
• InChIKey: MPALHCPWLYKXJR-RMKNXTFCSA-N
• XLogP: 5.65
• TPSA: 60.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.94
LogP ≤ 5	5.65
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-(4-chloro-2-methoxy-5-methylphenyl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?

The IUPAC name of (E)-N-(4-chloro-2-methoxy-5-methylphenyl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide (CID 18278222) is (E)-N-(4-chloro-2-methoxy-5-methylphenyl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide.

What is the SMILES notation for (E)-N-(4-chloro-2-methoxy-5-methylphenyl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?

The canonical SMILES for (E)-N-(4-chloro-2-methoxy-5-methylphenyl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide is COc1cc(Cl)c(C)cc1NC(=O)/C=C/c1ccc(OCc2csc(C)n2)cc1.

What is the InChIKey of (E)-N-(4-chloro-2-methoxy-5-methylphenyl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?

The InChIKey is MPALHCPWLYKXJR-RMKNXTFCSA-N. The full InChI is InChI=1S/C22H21ClN2O3S/c1-14-10-20(21(27-3)11-19(14)23)25-22(26)9-6-16-4-7-18(8-5-16)28-12-17-13-29-15(2)24-17/h4-11,13H,12H2,1-3H3,(H,25,26)/b9-6+.

What are the key properties of (E)-N-(4-chloro-2-methoxy-5-methylphenyl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?

(E)-N-(4-chloro-2-methoxy-5-methylphenyl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide has a molecular weight of 428.94 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(4-chloro-2-methoxy-5-methylphenyl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 18278222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).