(E)-3-(2-chlorophenyl)-N-(furan-2-ylmethyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)prop-2-enamide

C23H19ClN2O3S — CID 30711127

About (E)-3-(2-chlorophenyl)-N-(furan-2-ylmethyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)prop-2-enamide

(E)-3-(2-chlorophenyl)-N-(furan-2-ylmethyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)prop-2-enamide (PubChem CID 30711127) has the molecular formula C23H19ClN2O3S and a molecular weight of 438.94 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-(furan-2-ylmethyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(2-chlorophenyl)-N-(furan-2-ylmethyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)prop-2-enamide
• PubChem CID: 30711127
• Molecular Formula: C23H19ClN2O3S
• Molecular Weight: 438.94 g/mol
• Exact Mass: 438.08
• IUPAC Name: (E)-3-(2-chlorophenyl)-N-(furan-2-ylmethyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)prop-2-enamide
• SMILES: COc1ccc(C)c2sc(N(Cc3ccco3)C(=O)/C=C/c3ccccc3Cl)nc12
• InChI: InChI=1S/C23H19ClN2O3S/c1-15-9-11-19(28-2)21-22(15)30-23(25-21)26(14-17-7-5-13-29-17)20(27)12-10-16-6-3-4-8-18(16)24/h3-13H,14H2,1-2H3/b12-10+
• InChIKey: XZRWSHQTPHAXMC-ZRDIBKRKSA-N
• XLogP: 6.11
• TPSA: 55.57 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.94
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	0
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)-3-(2-chlorophenyl)-N-(furan-2-ylmethyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)prop-2-enamide?

The IUPAC name of (E)-3-(2-chlorophenyl)-N-(furan-2-ylmethyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)prop-2-enamide (CID 30711127) is (E)-3-(2-chlorophenyl)-N-(furan-2-ylmethyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)prop-2-enamide.

What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-(furan-2-ylmethyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)prop-2-enamide?

The canonical SMILES for (E)-3-(2-chlorophenyl)-N-(furan-2-ylmethyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)prop-2-enamide is COc1ccc(C)c2sc(N(Cc3ccco3)C(=O)/C=C/c3ccccc3Cl)nc12.

What is the InChIKey of (E)-3-(2-chlorophenyl)-N-(furan-2-ylmethyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)prop-2-enamide?

The InChIKey is XZRWSHQTPHAXMC-ZRDIBKRKSA-N. The full InChI is InChI=1S/C23H19ClN2O3S/c1-15-9-11-19(28-2)21-22(15)30-23(25-21)26(14-17-7-5-13-29-17)20(27)12-10-16-6-3-4-8-18(16)24/h3-13H,14H2,1-2H3/b12-10+.

What are the key properties of (E)-3-(2-chlorophenyl)-N-(furan-2-ylmethyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)prop-2-enamide?

(E)-3-(2-chlorophenyl)-N-(furan-2-ylmethyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)prop-2-enamide has a molecular weight of 438.94 g/mol, XLogP of 6.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(2-chlorophenyl)-N-(furan-2-ylmethyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 30711127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).