N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-4-oxochromene-2-carboxamide

C25H18N2O3S — CID 41110086

IUPACN-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-4-oxochromene-2-carboxamide
SMILESCc1ccc2nc(N(Cc3ccccc3)C(=O)c3cc(=O)c4ccccc4o3)sc2c1
InChIInChI=1S/C25H18N2O3S/c1-16-11-12-19-23(13-16)31-25(26-19)27(15-17-7-3-2-4-8-17)24(29)22-14-20(28)18-9-5-6-10-21(18)30-22/h2-14H,15H2,1H3
InChIKeyNBLQWVLITQUMDF-UHFFFAOYSA-N
MW426.50 g/mol
LogP5.56
Rot. Bonds4

About N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-4-oxochromene-2-carboxamide

N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-4-oxochromene-2-carboxamide (PubChem CID 41110086) has the molecular formula C25H18N2O3S and a molecular weight of 426.50 g/mol. Its IUPAC name is N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-4-oxochromene-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-4-oxochromene-2-carboxamide
PubChem CID41110086
Molecular FormulaC25H18N2O3S
Molecular Weight426.50 g/mol
Exact Mass426.10
IUPAC NameN-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-4-oxochromene-2-carboxamide
SMILESCc1ccc2nc(N(Cc3ccccc3)C(=O)c3cc(=O)c4ccccc4o3)sc2c1
InChIInChI=1S/C25H18N2O3S/c1-16-11-12-19-23(13-16)31-25(26-19)27(15-17-7-3-2-4-8-17)24(29)22-14-20(28)18-9-5-6-10-21(18)30-22/h2-14H,15H2,1H3
InChIKeyNBLQWVLITQUMDF-UHFFFAOYSA-N
XLogP5.56
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.50
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-bromo-1,3-benzothiazol-2-yl)-4-oxo-N-(pyridin-3-ylmethyl)chromene-2-carboxamide
CID 16821576
N-benzyl-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-oxochromene-2-carboxamide
CID 41115967
N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-oxochromene-2-carboxamide
CID 29070305
N-benzyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-oxochromene-2-carboxamide
CID 41109920
N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide
CID 7615794
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-oxo-N-(pyridin-3-ylmethyl)chromene-2-carboxamide
CID 40996261
N-(furan-2-ylmethyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-benzofuran-2-carboxamide
CID 8718552
N-benzyl-4-(dimethylamino)-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 41055287
N-benzyl-2-(2,4-dimethylphenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 41110131
N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide
CID 41110127
N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide
CID 41110107
2-[1-benzofuran-2-carbonyl-(6-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 8717871

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-4-oxochromene-2-carboxamide?
The IUPAC name of N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-4-oxochromene-2-carboxamide (CID 41110086) is N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-4-oxochromene-2-carboxamide.
What is the SMILES notation for N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-4-oxochromene-2-carboxamide?
The canonical SMILES for N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-4-oxochromene-2-carboxamide is Cc1ccc2nc(N(Cc3ccccc3)C(=O)c3cc(=O)c4ccccc4o3)sc2c1.
What is the InChIKey of N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-4-oxochromene-2-carboxamide?
The InChIKey is NBLQWVLITQUMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O3S/c1-16-11-12-19-23(13-16)31-25(26-19)27(15-17-7-3-2-4-8-17)24(29)22-14-20(28)18-9-5-6-10-21(18)30-22/h2-14H,15H2,1H3.
What are the key properties of N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-4-oxochromene-2-carboxamide?
N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-4-oxochromene-2-carboxamide has a molecular weight of 426.50 g/mol, XLogP of 5.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-4-oxochromene-2-carboxamide is sourced from PubChem (CID 41110086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).