2-oxo-N-(pyridin-3-ylmethyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]chromene-3-carboxamide

C24H14F3N3O3S — CID 121037842

About 2-oxo-N-(pyridin-3-ylmethyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]chromene-3-carboxamide

2-oxo-N-(pyridin-3-ylmethyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]chromene-3-carboxamide (PubChem CID 121037842) has the molecular formula C24H14F3N3O3S and a molecular weight of 481.46 g/mol. Its IUPAC name is 2-oxo-N-(pyridin-3-ylmethyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]chromene-3-carboxamide.

Molecular Properties

• Compound Name: 2-oxo-N-(pyridin-3-ylmethyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]chromene-3-carboxamide
• PubChem CID: 121037842
• Molecular Formula: C24H14F3N3O3S
• Molecular Weight: 481.46 g/mol
• Exact Mass: 481.07
• IUPAC Name: 2-oxo-N-(pyridin-3-ylmethyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]chromene-3-carboxamide
• SMILES: O=C(c1cc2ccccc2oc1=O)N(Cc1cccnc1)c1nc2c(C(F)(F)F)cccc2s1
• InChI: InChI=1S/C24H14F3N3O3S/c25-24(26,27)17-7-3-9-19-20(17)29-23(34-19)30(13-14-5-4-10-28-12-14)21(31)16-11-15-6-1-2-8-18(15)33-22(16)32/h1-12H,13H2
• InChIKey: LOVOODMDXHCENJ-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 76.30 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.46
LogP ≤ 5	5.66
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 2-oxo-N-(pyridin-3-ylmethyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]chromene-3-carboxamide?

The IUPAC name of 2-oxo-N-(pyridin-3-ylmethyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]chromene-3-carboxamide (CID 121037842) is 2-oxo-N-(pyridin-3-ylmethyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]chromene-3-carboxamide.

What is the SMILES notation for 2-oxo-N-(pyridin-3-ylmethyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]chromene-3-carboxamide?

The canonical SMILES for 2-oxo-N-(pyridin-3-ylmethyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]chromene-3-carboxamide is O=C(c1cc2ccccc2oc1=O)N(Cc1cccnc1)c1nc2c(C(F)(F)F)cccc2s1.

What is the InChIKey of 2-oxo-N-(pyridin-3-ylmethyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]chromene-3-carboxamide?

The InChIKey is LOVOODMDXHCENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14F3N3O3S/c25-24(26,27)17-7-3-9-19-20(17)29-23(34-19)30(13-14-5-4-10-28-12-14)21(31)16-11-15-6-1-2-8-18(15)33-22(16)32/h1-12H,13H2.

What are the key properties of 2-oxo-N-(pyridin-3-ylmethyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]chromene-3-carboxamide?

2-oxo-N-(pyridin-3-ylmethyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]chromene-3-carboxamide has a molecular weight of 481.46 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-oxo-N-(pyridin-3-ylmethyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]chromene-3-carboxamide is sourced from PubChem (CID 121037842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).