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

C22H16ClN3O4S — CID 30711451

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

(E)-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 30711451) has the molecular formula C22H16ClN3O4S and a molecular weight of 453.91 g/mol. Its IUPAC name is (E)-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-(3-nitrophenyl)prop-2-enamide
• PubChem CID: 30711451
• Molecular Formula: C22H16ClN3O4S
• Molecular Weight: 453.91 g/mol
• Exact Mass: 453.06
• IUPAC Name: (E)-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-(3-nitrophenyl)prop-2-enamide
• SMILES: Cc1ccc(Cl)c2sc(N(Cc3ccco3)C(=O)/C=C/c3cccc([N+](=O)[O-])c3)nc12
• InChI: InChI=1S/C22H16ClN3O4S/c1-14-7-9-18(23)21-20(14)24-22(31-21)25(13-17-6-3-11-30-17)19(27)10-8-15-4-2-5-16(12-15)26(28)29/h2-12H,13H2,1H3/b10-8+
• InChIKey: HNCLKWSYFNQJPV-CSKARUKUSA-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 (E)-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-(3-nitrophenyl)prop-2-enamide?

The IUPAC name of (E)-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-(3-nitrophenyl)prop-2-enamide (CID 30711451) is (E)-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-(3-nitrophenyl)prop-2-enamide.

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

The canonical SMILES for (E)-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-(3-nitrophenyl)prop-2-enamide is Cc1ccc(Cl)c2sc(N(Cc3ccco3)C(=O)/C=C/c3cccc([N+](=O)[O-])c3)nc12.

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

The InChIKey is HNCLKWSYFNQJPV-CSKARUKUSA-N. The full InChI is InChI=1S/C22H16ClN3O4S/c1-14-7-9-18(23)21-20(14)24-22(31-21)25(13-17-6-3-11-30-17)19(27)10-8-15-4-2-5-16(12-15)26(28)29/h2-12H,13H2,1H3/b10-8+.

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

(E)-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-(3-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 (E)-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 30711451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).