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

C23H19N3O6S — CID 30710728

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

(Z)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 30710728) has the molecular formula C23H19N3O6S and a molecular weight of 465.49 g/mol. Its IUPAC name is (Z)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-(4-nitrophenyl)prop-2-enamide
• PubChem CID: 30710728
• Molecular Formula: C23H19N3O6S
• Molecular Weight: 465.49 g/mol
• Exact Mass: 465.10
• IUPAC Name: (Z)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-(4-nitrophenyl)prop-2-enamide
• SMILES: COc1ccc(OC)c2sc(N(Cc3ccco3)C(=O)/C=C\c3ccc([N+](=O)[O-])cc3)nc12
• InChI: InChI=1S/C23H19N3O6S/c1-30-18-10-11-19(31-2)22-21(18)24-23(33-22)25(14-17-4-3-13-32-17)20(27)12-7-15-5-8-16(9-6-15)26(28)29/h3-13H,14H2,1-2H3/b12-7-
• InChIKey: KOWUXDCONILUSH-GHXNOFRVSA-N
• XLogP: 5.06
• TPSA: 107.94 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.49
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-(4-nitrophenyl)prop-2-enamide?

The IUPAC name of (Z)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-(4-nitrophenyl)prop-2-enamide (CID 30710728) is (Z)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-(4-nitrophenyl)prop-2-enamide.

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

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

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

The InChIKey is KOWUXDCONILUSH-GHXNOFRVSA-N. The full InChI is InChI=1S/C23H19N3O6S/c1-30-18-10-11-19(31-2)22-21(18)24-23(33-22)25(14-17-4-3-13-32-17)20(27)12-7-15-5-8-16(9-6-15)26(28)29/h3-13H,14H2,1-2H3/b12-7-.

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

(Z)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 465.49 g/mol, XLogP of 5.06, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 30710728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).