N-(6-methyl-1,3-benzothiazol-2-yl)-3-oxo-N-(pyridin-2-ylmethyl)benzo[f]chromene-2-carboxamide

C28H19N3O3S — CID 41055714

About N-(6-methyl-1,3-benzothiazol-2-yl)-3-oxo-N-(pyridin-2-ylmethyl)benzo[f]chromene-2-carboxamide

N-(6-methyl-1,3-benzothiazol-2-yl)-3-oxo-N-(pyridin-2-ylmethyl)benzo[f]chromene-2-carboxamide (PubChem CID 41055714) has the molecular formula C28H19N3O3S and a molecular weight of 477.55 g/mol. Its IUPAC name is N-(6-methyl-1,3-benzothiazol-2-yl)-3-oxo-N-(pyridin-2-ylmethyl)benzo[f]chromene-2-carboxamide.

Molecular Properties

• Compound Name: N-(6-methyl-1,3-benzothiazol-2-yl)-3-oxo-N-(pyridin-2-ylmethyl)benzo[f]chromene-2-carboxamide
• PubChem CID: 41055714
• Molecular Formula: C28H19N3O3S
• Molecular Weight: 477.55 g/mol
• Exact Mass: 477.11
• IUPAC Name: N-(6-methyl-1,3-benzothiazol-2-yl)-3-oxo-N-(pyridin-2-ylmethyl)benzo[f]chromene-2-carboxamide
• SMILES: Cc1ccc2nc(N(Cc3ccccn3)C(=O)c3cc4c(ccc5ccccc54)oc3=O)sc2c1
• InChI: InChI=1S/C28H19N3O3S/c1-17-9-11-23-25(14-17)35-28(30-23)31(16-19-7-4-5-13-29-19)26(32)22-15-21-20-8-3-2-6-18(20)10-12-24(21)34-27(22)33/h2-15H,16H2,1H3
• InChIKey: ICDFQLNVOODKEZ-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 76.30 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.55
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(6-methyl-1,3-benzothiazol-2-yl)-3-oxo-N-(pyridin-2-ylmethyl)benzo[f]chromene-2-carboxamide?

The IUPAC name of N-(6-methyl-1,3-benzothiazol-2-yl)-3-oxo-N-(pyridin-2-ylmethyl)benzo[f]chromene-2-carboxamide (CID 41055714) is N-(6-methyl-1,3-benzothiazol-2-yl)-3-oxo-N-(pyridin-2-ylmethyl)benzo[f]chromene-2-carboxamide.

What is the SMILES notation for N-(6-methyl-1,3-benzothiazol-2-yl)-3-oxo-N-(pyridin-2-ylmethyl)benzo[f]chromene-2-carboxamide?

The canonical SMILES for N-(6-methyl-1,3-benzothiazol-2-yl)-3-oxo-N-(pyridin-2-ylmethyl)benzo[f]chromene-2-carboxamide is Cc1ccc2nc(N(Cc3ccccn3)C(=O)c3cc4c(ccc5ccccc54)oc3=O)sc2c1.

What is the InChIKey of N-(6-methyl-1,3-benzothiazol-2-yl)-3-oxo-N-(pyridin-2-ylmethyl)benzo[f]chromene-2-carboxamide?

The InChIKey is ICDFQLNVOODKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19N3O3S/c1-17-9-11-23-25(14-17)35-28(30-23)31(16-19-7-4-5-13-29-19)26(32)22-15-21-20-8-3-2-6-18(20)10-12-24(21)34-27(22)33/h2-15H,16H2,1H3.

What are the key properties of N-(6-methyl-1,3-benzothiazol-2-yl)-3-oxo-N-(pyridin-2-ylmethyl)benzo[f]chromene-2-carboxamide?

N-(6-methyl-1,3-benzothiazol-2-yl)-3-oxo-N-(pyridin-2-ylmethyl)benzo[f]chromene-2-carboxamide has a molecular weight of 477.55 g/mol, XLogP of 6.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-methyl-1,3-benzothiazol-2-yl)-3-oxo-N-(pyridin-2-ylmethyl)benzo[f]chromene-2-carboxamide is sourced from PubChem (CID 41055714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).