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

C24H16N2O4S — CID 1392245

IUPACN-(6-methoxy-1,3-benzothiazol-2-yl)-3-(2-oxochromen-3-yl)benzamide
SMILESCOc1ccc2nc(NC(=O)c3cccc(-c4cc5ccccc5oc4=O)c3)sc2c1
InChIInChI=1S/C24H16N2O4S/c1-29-17-9-10-19-21(13-17)31-24(25-19)26-22(27)16-7-4-6-14(11-16)18-12-15-5-2-3-8-20(15)30-23(18)28/h2-13H,1H3,(H,25,26,27)
InChIKeyJRROVPGSGCFRFE-UHFFFAOYSA-N
MW428.47 g/mol
LogP5.33
Rot. Bonds4

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

N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(2-oxochromen-3-yl)benzamide (PubChem CID 1392245) has the molecular formula C24H16N2O4S and a molecular weight of 428.47 g/mol. Its IUPAC name is N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(2-oxochromen-3-yl)benzamide.

Molecular Properties

Compound NameN-(6-methoxy-1,3-benzothiazol-2-yl)-3-(2-oxochromen-3-yl)benzamide
PubChem CID1392245
Molecular FormulaC24H16N2O4S
Molecular Weight428.47 g/mol
Exact Mass428.08
IUPAC NameN-(6-methoxy-1,3-benzothiazol-2-yl)-3-(2-oxochromen-3-yl)benzamide
SMILESCOc1ccc2nc(NC(=O)c3cccc(-c4cc5ccccc5oc4=O)c3)sc2c1
InChIInChI=1S/C24H16N2O4S/c1-29-17-9-10-19-21(13-17)31-24(25-19)26-22(27)16-7-4-6-14(11-16)18-12-15-5-2-3-8-20(15)30-23(18)28/h2-13H,1H3,(H,25,26,27)
InChIKeyJRROVPGSGCFRFE-UHFFFAOYSA-N
XLogP5.33
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.47
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methoxy-1,3-benzothiazol-2-yl)-3-(2-oxochromen-3-yl)benzamide?
The IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(2-oxochromen-3-yl)benzamide (CID 1392245) is N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(2-oxochromen-3-yl)benzamide.
What is the SMILES notation for N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(2-oxochromen-3-yl)benzamide?
The canonical SMILES for N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(2-oxochromen-3-yl)benzamide is COc1ccc2nc(NC(=O)c3cccc(-c4cc5ccccc5oc4=O)c3)sc2c1.
What is the InChIKey of N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(2-oxochromen-3-yl)benzamide?
The InChIKey is JRROVPGSGCFRFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N2O4S/c1-29-17-9-10-19-21(13-17)31-24(25-19)26-22(27)16-7-4-6-14(11-16)18-12-15-5-2-3-8-20(15)30-23(18)28/h2-13H,1H3,(H,25,26,27).
What are the key properties of N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(2-oxochromen-3-yl)benzamide?
N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(2-oxochromen-3-yl)benzamide has a molecular weight of 428.47 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(2-oxochromen-3-yl)benzamide is sourced from PubChem (CID 1392245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).