N-(6-methyl-1,3-benzothiazol-2-yl)-3-(2-oxochromen-3-yl)benzamide

C24H16N2O3S — CID 2238995

IUPACN-(6-methyl-1,3-benzothiazol-2-yl)-3-(2-oxochromen-3-yl)benzamide
SMILESCc1ccc2nc(NC(=O)c3cccc(-c4cc5ccccc5oc4=O)c3)sc2c1
InChIInChI=1S/C24H16N2O3S/c1-14-9-10-19-21(11-14)30-24(25-19)26-22(27)17-7-4-6-15(12-17)18-13-16-5-2-3-8-20(16)29-23(18)28/h2-13H,1H3,(H,25,26,27)
InChIKeyJKCLAPQMZYIYSF-UHFFFAOYSA-N
MW412.47 g/mol
LogP5.63
Rot. Bonds3

About N-(6-methyl-1,3-benzothiazol-2-yl)-3-(2-oxochromen-3-yl)benzamide

N-(6-methyl-1,3-benzothiazol-2-yl)-3-(2-oxochromen-3-yl)benzamide (PubChem CID 2238995) has the molecular formula C24H16N2O3S and a molecular weight of 412.47 g/mol. Its IUPAC name is N-(6-methyl-1,3-benzothiazol-2-yl)-3-(2-oxochromen-3-yl)benzamide.

Molecular Properties

Compound NameN-(6-methyl-1,3-benzothiazol-2-yl)-3-(2-oxochromen-3-yl)benzamide
PubChem CID2238995
Molecular FormulaC24H16N2O3S
Molecular Weight412.47 g/mol
Exact Mass412.09
IUPAC NameN-(6-methyl-1,3-benzothiazol-2-yl)-3-(2-oxochromen-3-yl)benzamide
SMILESCc1ccc2nc(NC(=O)c3cccc(-c4cc5ccccc5oc4=O)c3)sc2c1
InChIInChI=1S/C24H16N2O3S/c1-14-9-10-19-21(11-14)30-24(25-19)26-22(27)17-7-4-6-15(12-17)18-13-16-5-2-3-8-20(16)29-23(18)28/h2-13H,1H3,(H,25,26,27)
InChIKeyJKCLAPQMZYIYSF-UHFFFAOYSA-N
XLogP5.63
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.47
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(6-methyl-1,3-benzothiazol-2-yl)-3-(2-oxochromen-3-yl)benzamide?
The IUPAC name of N-(6-methyl-1,3-benzothiazol-2-yl)-3-(2-oxochromen-3-yl)benzamide (CID 2238995) is N-(6-methyl-1,3-benzothiazol-2-yl)-3-(2-oxochromen-3-yl)benzamide.
What is the SMILES notation for N-(6-methyl-1,3-benzothiazol-2-yl)-3-(2-oxochromen-3-yl)benzamide?
The canonical SMILES for N-(6-methyl-1,3-benzothiazol-2-yl)-3-(2-oxochromen-3-yl)benzamide is Cc1ccc2nc(NC(=O)c3cccc(-c4cc5ccccc5oc4=O)c3)sc2c1.
What is the InChIKey of N-(6-methyl-1,3-benzothiazol-2-yl)-3-(2-oxochromen-3-yl)benzamide?
The InChIKey is JKCLAPQMZYIYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N2O3S/c1-14-9-10-19-21(11-14)30-24(25-19)26-22(27)17-7-4-6-15(12-17)18-13-16-5-2-3-8-20(16)29-23(18)28/h2-13H,1H3,(H,25,26,27).
What are the key properties of N-(6-methyl-1,3-benzothiazol-2-yl)-3-(2-oxochromen-3-yl)benzamide?
N-(6-methyl-1,3-benzothiazol-2-yl)-3-(2-oxochromen-3-yl)benzamide has a molecular weight of 412.47 g/mol, XLogP of 5.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methyl-1,3-benzothiazol-2-yl)-3-(2-oxochromen-3-yl)benzamide is sourced from PubChem (CID 2238995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).