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

C27H16ClN3O3S — CID 40983142

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

N-(6-chloro-1,3-benzothiazol-2-yl)-3-oxo-N-(pyridin-3-ylmethyl)benzo[f]chromene-2-carboxamide (PubChem CID 40983142) has the molecular formula C27H16ClN3O3S and a molecular weight of 497.96 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-3-oxo-N-(pyridin-3-ylmethyl)benzo[f]chromene-2-carboxamide.

Molecular Properties

• Compound Name: N-(6-chloro-1,3-benzothiazol-2-yl)-3-oxo-N-(pyridin-3-ylmethyl)benzo[f]chromene-2-carboxamide
• PubChem CID: 40983142
• Molecular Formula: C27H16ClN3O3S
• Molecular Weight: 497.96 g/mol
• Exact Mass: 497.06
• IUPAC Name: N-(6-chloro-1,3-benzothiazol-2-yl)-3-oxo-N-(pyridin-3-ylmethyl)benzo[f]chromene-2-carboxamide
• SMILES: O=C(c1cc2c(ccc3ccccc32)oc1=O)N(Cc1cccnc1)c1nc2ccc(Cl)cc2s1
• InChI: InChI=1S/C27H16ClN3O3S/c28-18-8-9-22-24(12-18)35-27(30-22)31(15-16-4-3-11-29-14-16)25(32)21-13-20-19-6-2-1-5-17(19)7-10-23(20)34-26(21)33/h1-14H,15H2
• InChIKey: IPVBVRSIISTEAE-UHFFFAOYSA-N
• XLogP: 6.45
• 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	497.96
LogP ≤ 5	6.45
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-chloro-1,3-benzothiazol-2-yl)-3-oxo-N-(pyridin-3-ylmethyl)benzo[f]chromene-2-carboxamide?

The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-3-oxo-N-(pyridin-3-ylmethyl)benzo[f]chromene-2-carboxamide (CID 40983142) is N-(6-chloro-1,3-benzothiazol-2-yl)-3-oxo-N-(pyridin-3-ylmethyl)benzo[f]chromene-2-carboxamide.

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

The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-3-oxo-N-(pyridin-3-ylmethyl)benzo[f]chromene-2-carboxamide is O=C(c1cc2c(ccc3ccccc32)oc1=O)N(Cc1cccnc1)c1nc2ccc(Cl)cc2s1.

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

The InChIKey is IPVBVRSIISTEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16ClN3O3S/c28-18-8-9-22-24(12-18)35-27(30-22)31(15-16-4-3-11-29-14-16)25(32)21-13-20-19-6-2-1-5-17(19)7-10-23(20)34-26(21)33/h1-14H,15H2.

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

N-(6-chloro-1,3-benzothiazol-2-yl)-3-oxo-N-(pyridin-3-ylmethyl)benzo[f]chromene-2-carboxamide has a molecular weight of 497.96 g/mol, XLogP of 6.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-chloro-1,3-benzothiazol-2-yl)-3-oxo-N-(pyridin-3-ylmethyl)benzo[f]chromene-2-carboxamide is sourced from PubChem (CID 40983142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).