N-(1,3-benzothiazol-2-yl)-3-methyl-N-(2-methylphenyl)-1-oxo-4H-isochromene-3-carboxamide

C25H20N2O3S — CID 55358548

IUPACN-(1,3-benzothiazol-2-yl)-3-methyl-N-(2-methylphenyl)-1-oxo-4H-isochromene-3-carboxamide
SMILESCc1ccccc1N(C(=O)C1(C)Cc2ccccc2C(=O)O1)c1nc2ccccc2s1
InChIInChI=1S/C25H20N2O3S/c1-16-9-3-7-13-20(16)27(24-26-19-12-6-8-14-21(19)31-24)23(29)25(2)15-17-10-4-5-11-18(17)22(28)30-25/h3-14H,15H2,1-2H3
InChIKeyZGHMHPIQZOQTGN-UHFFFAOYSA-N
MW428.51 g/mol
LogP5.44
Rot. Bonds3

About N-(1,3-benzothiazol-2-yl)-3-methyl-N-(2-methylphenyl)-1-oxo-4H-isochromene-3-carboxamide

N-(1,3-benzothiazol-2-yl)-3-methyl-N-(2-methylphenyl)-1-oxo-4H-isochromene-3-carboxamide (PubChem CID 55358548) has the molecular formula C25H20N2O3S and a molecular weight of 428.51 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-3-methyl-N-(2-methylphenyl)-1-oxo-4H-isochromene-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-3-methyl-N-(2-methylphenyl)-1-oxo-4H-isochromene-3-carboxamide
PubChem CID55358548
Molecular FormulaC25H20N2O3S
Molecular Weight428.51 g/mol
Exact Mass428.12
IUPAC NameN-(1,3-benzothiazol-2-yl)-3-methyl-N-(2-methylphenyl)-1-oxo-4H-isochromene-3-carboxamide
SMILESCc1ccccc1N(C(=O)C1(C)Cc2ccccc2C(=O)O1)c1nc2ccccc2s1
InChIInChI=1S/C25H20N2O3S/c1-16-9-3-7-13-20(16)27(24-26-19-12-6-8-14-21(19)31-24)23(29)25(2)15-17-10-4-5-11-18(17)22(28)30-25/h3-14H,15H2,1-2H3
InChIKeyZGHMHPIQZOQTGN-UHFFFAOYSA-N
XLogP5.44
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.51
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetamide
CID 8001424
N-(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)furan-2-carboxamide
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(E)-N,3-bis(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)prop-2-enamide
CID 55333731
N-(2,5-dimethylphenyl)-3-methyl-1-oxo-N-propan-2-yl-4H-isochromene-3-carboxamide
CID 56501843
(3R)-3-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-1-oxo-4H-isochromene-3-carboxamide
CID 8569714
N-(1,3-benzothiazol-2-yl)-2-(4-methoxyphenoxy)-N-(2-methylphenyl)acetamide
CID 8582567
N-(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)-2-phenoxypropanamide
CID 55333571
3-methyl-N-(2-methylphenyl)-1-oxo-4H-isochromene-3-carboxamide
CID 3158988
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CID 55333760
N-(1,3-benzothiazol-2-yl)-7-methyl-N-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 2472979
N-(1,3-benzothiazol-2-yl)-1-(2-methoxyethyl)-N-(2-methylphenyl)-6-oxopyridine-3-carboxamide
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N-(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-3-methyl-N-(2-methylphenyl)-1-oxo-4H-isochromene-3-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-3-methyl-N-(2-methylphenyl)-1-oxo-4H-isochromene-3-carboxamide (CID 55358548) is N-(1,3-benzothiazol-2-yl)-3-methyl-N-(2-methylphenyl)-1-oxo-4H-isochromene-3-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-3-methyl-N-(2-methylphenyl)-1-oxo-4H-isochromene-3-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-3-methyl-N-(2-methylphenyl)-1-oxo-4H-isochromene-3-carboxamide is Cc1ccccc1N(C(=O)C1(C)Cc2ccccc2C(=O)O1)c1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-3-methyl-N-(2-methylphenyl)-1-oxo-4H-isochromene-3-carboxamide?
The InChIKey is ZGHMHPIQZOQTGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O3S/c1-16-9-3-7-13-20(16)27(24-26-19-12-6-8-14-21(19)31-24)23(29)25(2)15-17-10-4-5-11-18(17)22(28)30-25/h3-14H,15H2,1-2H3.
What are the key properties of N-(1,3-benzothiazol-2-yl)-3-methyl-N-(2-methylphenyl)-1-oxo-4H-isochromene-3-carboxamide?
N-(1,3-benzothiazol-2-yl)-3-methyl-N-(2-methylphenyl)-1-oxo-4H-isochromene-3-carboxamide has a molecular weight of 428.51 g/mol, XLogP of 5.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-3-methyl-N-(2-methylphenyl)-1-oxo-4H-isochromene-3-carboxamide is sourced from PubChem (CID 55358548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).