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

C23H19N3O5S — CID 30711116

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

(Z)-N-(furan-2-ylmethyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 30711116) has the molecular formula C23H19N3O5S and a molecular weight of 449.49 g/mol. Its IUPAC name is (Z)-N-(furan-2-ylmethyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-(furan-2-ylmethyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
• PubChem CID: 30711116
• Molecular Formula: C23H19N3O5S
• Molecular Weight: 449.49 g/mol
• Exact Mass: 449.10
• IUPAC Name: (Z)-N-(furan-2-ylmethyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
• SMILES: COc1ccc(C)c2sc(N(Cc3ccco3)C(=O)/C=C\c3ccc([N+](=O)[O-])cc3)nc12
• InChI: InChI=1S/C23H19N3O5S/c1-15-5-11-19(30-2)21-22(15)32-23(24-21)25(14-18-4-3-13-31-18)20(27)12-8-16-6-9-17(10-7-16)26(28)29/h3-13H,14H2,1-2H3/b12-8-
• InChIKey: ZZONQTJWYACDOO-WQLSENKSSA-N
• XLogP: 5.36
• TPSA: 98.71 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.49
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(furan-2-ylmethyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide?

The IUPAC name of (Z)-N-(furan-2-ylmethyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide (CID 30711116) is (Z)-N-(furan-2-ylmethyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide.

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

The canonical SMILES for (Z)-N-(furan-2-ylmethyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide is COc1ccc(C)c2sc(N(Cc3ccco3)C(=O)/C=C\c3ccc([N+](=O)[O-])cc3)nc12.

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

The InChIKey is ZZONQTJWYACDOO-WQLSENKSSA-N. The full InChI is InChI=1S/C23H19N3O5S/c1-15-5-11-19(30-2)21-22(15)32-23(24-21)25(14-18-4-3-13-31-18)20(27)12-8-16-6-9-17(10-7-16)26(28)29/h3-13H,14H2,1-2H3/b12-8-.

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

(Z)-N-(furan-2-ylmethyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 449.49 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-(furan-2-ylmethyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 30711116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).