N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-oxo-N-(pyridin-2-ylmethyl)chromene-3-carboxamide

C25H19N3O3S — CID 41117568

About N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-oxo-N-(pyridin-2-ylmethyl)chromene-3-carboxamide

N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-oxo-N-(pyridin-2-ylmethyl)chromene-3-carboxamide (PubChem CID 41117568) has the molecular formula C25H19N3O3S and a molecular weight of 441.51 g/mol. Its IUPAC name is N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-oxo-N-(pyridin-2-ylmethyl)chromene-3-carboxamide.

Molecular Properties

• Compound Name: N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-oxo-N-(pyridin-2-ylmethyl)chromene-3-carboxamide
• PubChem CID: 41117568
• Molecular Formula: C25H19N3O3S
• Molecular Weight: 441.51 g/mol
• Exact Mass: 441.11
• IUPAC Name: N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-oxo-N-(pyridin-2-ylmethyl)chromene-3-carboxamide
• SMILES: Cc1cc2nc(N(Cc3ccccn3)C(=O)c3cc4ccccc4oc3=O)sc2cc1C
• InChI: InChI=1S/C25H19N3O3S/c1-15-11-20-22(12-16(15)2)32-25(27-20)28(14-18-8-5-6-10-26-18)23(29)19-13-17-7-3-4-9-21(17)31-24(19)30/h3-13H,14H2,1-2H3
• InChIKey: SRVIKHVQOXBTNE-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 76.30 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.51
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-oxo-N-(pyridin-2-ylmethyl)chromene-3-carboxamide?

The IUPAC name of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-oxo-N-(pyridin-2-ylmethyl)chromene-3-carboxamide (CID 41117568) is N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-oxo-N-(pyridin-2-ylmethyl)chromene-3-carboxamide.

What is the SMILES notation for N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-oxo-N-(pyridin-2-ylmethyl)chromene-3-carboxamide?

The canonical SMILES for N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-oxo-N-(pyridin-2-ylmethyl)chromene-3-carboxamide is Cc1cc2nc(N(Cc3ccccn3)C(=O)c3cc4ccccc4oc3=O)sc2cc1C.

What is the InChIKey of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-oxo-N-(pyridin-2-ylmethyl)chromene-3-carboxamide?

The InChIKey is SRVIKHVQOXBTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O3S/c1-15-11-20-22(12-16(15)2)32-25(27-20)28(14-18-8-5-6-10-26-18)23(29)19-13-17-7-3-4-9-21(17)31-24(19)30/h3-13H,14H2,1-2H3.

What are the key properties of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-oxo-N-(pyridin-2-ylmethyl)chromene-3-carboxamide?

N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-oxo-N-(pyridin-2-ylmethyl)chromene-3-carboxamide has a molecular weight of 441.51 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-oxo-N-(pyridin-2-ylmethyl)chromene-3-carboxamide is sourced from PubChem (CID 41117568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).