N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide

C23H18N4O4S — CID 71962499

About N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide

N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide (PubChem CID 71962499) has the molecular formula C23H18N4O4S and a molecular weight of 446.49 g/mol. Its IUPAC name is N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide.

Molecular Properties

• Compound Name: N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
• PubChem CID: 71962499
• Molecular Formula: C23H18N4O4S
• Molecular Weight: 446.49 g/mol
• Exact Mass: 446.10
• IUPAC Name: N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
• SMILES: COc1ccc2nc(N(Cc3ccccn3)C(=O)C=Cc3cccc([N+](=O)[O-])c3)sc2c1
• InChI: InChI=1S/C23H18N4O4S/c1-31-19-9-10-20-21(14-19)32-23(25-20)26(15-17-6-2-3-12-24-17)22(28)11-8-16-5-4-7-18(13-16)27(29)30/h2-14H,15H2,1H3
• InChIKey: HLRIOMJIRNCPDP-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 98.46 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.49
LogP ≤ 5	4.85
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 N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide?

The IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide (CID 71962499) is N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide.

What is the SMILES notation for N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide?

The canonical SMILES for N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide is COc1ccc2nc(N(Cc3ccccn3)C(=O)C=Cc3cccc([N+](=O)[O-])c3)sc2c1.

What is the InChIKey of N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide?

The InChIKey is HLRIOMJIRNCPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O4S/c1-31-19-9-10-20-21(14-19)32-23(25-20)26(15-17-6-2-3-12-24-17)22(28)11-8-16-5-4-7-18(13-16)27(29)30/h2-14H,15H2,1H3.

What are the key properties of N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide?

N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide has a molecular weight of 446.49 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 71962499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).