N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(2-oxochromen-3-yl)benzamide

C25H18N2O3S — CID 5124453

IUPACN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(2-oxochromen-3-yl)benzamide
SMILESCc1cc(C)c2nc(NC(=O)c3cccc(-c4cc5ccccc5oc4=O)c3)sc2c1
InChIInChI=1S/C25H18N2O3S/c1-14-10-15(2)22-21(11-14)31-25(26-22)27-23(28)18-8-5-7-16(12-18)19-13-17-6-3-4-9-20(17)30-24(19)29/h3-13H,1-2H3,(H,26,27,28)
InChIKeySKWGULXXLMCOGA-UHFFFAOYSA-N
MW426.50 g/mol
LogP5.94
Rot. Bonds3

About N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(2-oxochromen-3-yl)benzamide

N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(2-oxochromen-3-yl)benzamide (PubChem CID 5124453) has the molecular formula C25H18N2O3S and a molecular weight of 426.50 g/mol. Its IUPAC name is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(2-oxochromen-3-yl)benzamide.

Molecular Properties

Compound NameN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(2-oxochromen-3-yl)benzamide
PubChem CID5124453
Molecular FormulaC25H18N2O3S
Molecular Weight426.50 g/mol
Exact Mass426.10
IUPAC NameN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(2-oxochromen-3-yl)benzamide
SMILESCc1cc(C)c2nc(NC(=O)c3cccc(-c4cc5ccccc5oc4=O)c3)sc2c1
InChIInChI=1S/C25H18N2O3S/c1-14-10-15(2)22-21(11-14)31-25(26-22)27-23(28)18-8-5-7-16(12-18)19-13-17-6-3-4-9-20(17)30-24(19)29/h3-13H,1-2H3,(H,26,27,28)
InChIKeySKWGULXXLMCOGA-UHFFFAOYSA-N
XLogP5.94
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.50
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 4307053
N-(4-methylphenyl)-3-(2-oxochromen-3-yl)benzamide
CID 4237295
3-bromo-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 1085238
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-iodobenzamide
CID 3318366
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(1,3-dioxoisoindol-2-yl)benzamide
CID 4854567
N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-(2-oxochromen-3-yl)benzamide
CID 3904320
N-(3-chloro-4-methylphenyl)-3-(2-oxochromen-3-yl)benzamide
CID 5114053
4-(2-oxochromen-3-yl)-N-(2,4,6-trimethylphenyl)benzamide
CID 3893067
N-(5-iodo-6-methyl-2-pyridinyl)-3-(2-oxochromen-3-yl)benzamide
CID 17117022
4-[[3-(2-oxochromen-3-yl)benzoyl]amino]benzoic acid
CID 28675540
N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-3-(2-oxochromen-3-yl)benzamide
CID 3659488
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-methyl-2-phenyl-1,3-oxazole-4-carboxamide
CID 4857240

Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(2-oxochromen-3-yl)benzamide?
The IUPAC name of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(2-oxochromen-3-yl)benzamide (CID 5124453) is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(2-oxochromen-3-yl)benzamide.
What is the SMILES notation for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(2-oxochromen-3-yl)benzamide?
The canonical SMILES for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(2-oxochromen-3-yl)benzamide is Cc1cc(C)c2nc(NC(=O)c3cccc(-c4cc5ccccc5oc4=O)c3)sc2c1.
What is the InChIKey of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(2-oxochromen-3-yl)benzamide?
The InChIKey is SKWGULXXLMCOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O3S/c1-14-10-15(2)22-21(11-14)31-25(26-22)27-23(28)18-8-5-7-16(12-18)19-13-17-6-3-4-9-20(17)30-24(19)29/h3-13H,1-2H3,(H,26,27,28).
What are the key properties of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(2-oxochromen-3-yl)benzamide?
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(2-oxochromen-3-yl)benzamide has a molecular weight of 426.50 g/mol, XLogP of 5.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(2-oxochromen-3-yl)benzamide is sourced from PubChem (CID 5124453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).