(Z)-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-(4-nitrophenyl)prop-2-enamide

C22H16ClN3O4S — CID 30713817

About (Z)-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-(4-nitrophenyl)prop-2-enamide

(Z)-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 30713817) has the molecular formula C22H16ClN3O4S and a molecular weight of 453.91 g/mol. Its IUPAC name is (Z)-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-(4-nitrophenyl)prop-2-enamide
• PubChem CID: 30713817
• Molecular Formula: C22H16ClN3O4S
• Molecular Weight: 453.91 g/mol
• Exact Mass: 453.06
• IUPAC Name: (Z)-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-(4-nitrophenyl)prop-2-enamide
• SMILES: Cc1cc(Cl)cc2sc(N(Cc3ccco3)C(=O)/C=C\c3ccc([N+](=O)[O-])cc3)nc12
• InChI: InChI=1S/C22H16ClN3O4S/c1-14-11-16(23)12-19-21(14)24-22(31-19)25(13-18-3-2-10-30-18)20(27)9-6-15-4-7-17(8-5-15)26(28)29/h2-12H,13H2,1H3/b9-6-
• InChIKey: ODOXCAYMKQABEQ-TWGQIWQCSA-N
• XLogP: 6.01
• TPSA: 89.48 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.91
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-(4-nitrophenyl)prop-2-enamide?

The IUPAC name of (Z)-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-(4-nitrophenyl)prop-2-enamide (CID 30713817) is (Z)-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-(4-nitrophenyl)prop-2-enamide.

What is the SMILES notation for (Z)-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-(4-nitrophenyl)prop-2-enamide?

The canonical SMILES for (Z)-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-(4-nitrophenyl)prop-2-enamide is Cc1cc(Cl)cc2sc(N(Cc3ccco3)C(=O)/C=C\c3ccc([N+](=O)[O-])cc3)nc12.

What is the InChIKey of (Z)-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-(4-nitrophenyl)prop-2-enamide?

The InChIKey is ODOXCAYMKQABEQ-TWGQIWQCSA-N. The full InChI is InChI=1S/C22H16ClN3O4S/c1-14-11-16(23)12-19-21(14)24-22(31-19)25(13-18-3-2-10-30-18)20(27)9-6-15-4-7-17(8-5-15)26(28)29/h2-12H,13H2,1H3/b9-6-.

What are the key properties of (Z)-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-(4-nitrophenyl)prop-2-enamide?

(Z)-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 453.91 g/mol, XLogP of 6.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 30713817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).