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

C18H13N3O2S — CID 9022865

IUPACN-(4-methyl-1,3-benzothiazol-2-yl)-1-oxo-2H-isoquinoline-3-carboxamide
SMILESCc1cccc2sc(NC(=O)c3cc4ccccc4c(=O)[nH]3)nc12
InChIInChI=1S/C18H13N3O2S/c1-10-5-4-8-14-15(10)20-18(24-14)21-17(23)13-9-11-6-2-3-7-12(11)16(22)19-13/h2-9H,1H3,(H,19,22)(H,20,21,23)
InChIKeyLNBRNVCNWGUNLD-UHFFFAOYSA-N
MW335.39 g/mol
LogP3.70
Rot. Bonds2

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

N-(4-methyl-1,3-benzothiazol-2-yl)-1-oxo-2H-isoquinoline-3-carboxamide (PubChem CID 9022865) has the molecular formula C18H13N3O2S and a molecular weight of 335.39 g/mol. Its IUPAC name is N-(4-methyl-1,3-benzothiazol-2-yl)-1-oxo-2H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(4-methyl-1,3-benzothiazol-2-yl)-1-oxo-2H-isoquinoline-3-carboxamide
PubChem CID9022865
Molecular FormulaC18H13N3O2S
Molecular Weight335.39 g/mol
Exact Mass335.07
IUPAC NameN-(4-methyl-1,3-benzothiazol-2-yl)-1-oxo-2H-isoquinoline-3-carboxamide
SMILESCc1cccc2sc(NC(=O)c3cc4ccccc4c(=O)[nH]3)nc12
InChIInChI=1S/C18H13N3O2S/c1-10-5-4-8-14-15(10)20-18(24-14)21-17(23)13-9-11-6-2-3-7-12(11)16(22)19-13/h2-9H,1H3,(H,19,22)(H,20,21,23)
InChIKeyLNBRNVCNWGUNLD-UHFFFAOYSA-N
XLogP3.70
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-hydroxy-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 18126545
1-oxo-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]-2H-isoquinoline-3-carboxamide
CID 9022855
N-(4-methyl-1,3-benzothiazol-2-yl)-6-(3-methylphenyl)-2-oxo-1H-pyridine-3-carboxamide
CID 55754514
5-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-1H-pyrazole-3-carboxamide
CID 47293501
2-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)imidazo[1,2-a]pyridine-3-carboxamide
CID 43952367
4-acetamido-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 974126
methyl 2-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 43952216
2-benzamido-N-(4-methyl-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 16914998
N-(4-methyl-1,3-benzothiazol-2-yl)quinoline-5-carboxamide
CID 24594441
N-(4-methyl-1,3-benzothiazol-2-yl)-2-(2-oxo-1-pyridinyl)acetamide
CID 24644824
(E)-N-(4-methyl-1,3-benzothiazol-2-yl)but-2-enamide
CID 110459733
3-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 35993855

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-1,3-benzothiazol-2-yl)-1-oxo-2H-isoquinoline-3-carboxamide?
The IUPAC name of N-(4-methyl-1,3-benzothiazol-2-yl)-1-oxo-2H-isoquinoline-3-carboxamide (CID 9022865) is N-(4-methyl-1,3-benzothiazol-2-yl)-1-oxo-2H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-(4-methyl-1,3-benzothiazol-2-yl)-1-oxo-2H-isoquinoline-3-carboxamide?
The canonical SMILES for N-(4-methyl-1,3-benzothiazol-2-yl)-1-oxo-2H-isoquinoline-3-carboxamide is Cc1cccc2sc(NC(=O)c3cc4ccccc4c(=O)[nH]3)nc12.
What is the InChIKey of N-(4-methyl-1,3-benzothiazol-2-yl)-1-oxo-2H-isoquinoline-3-carboxamide?
The InChIKey is LNBRNVCNWGUNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O2S/c1-10-5-4-8-14-15(10)20-18(24-14)21-17(23)13-9-11-6-2-3-7-12(11)16(22)19-13/h2-9H,1H3,(H,19,22)(H,20,21,23).
What are the key properties of N-(4-methyl-1,3-benzothiazol-2-yl)-1-oxo-2H-isoquinoline-3-carboxamide?
N-(4-methyl-1,3-benzothiazol-2-yl)-1-oxo-2H-isoquinoline-3-carboxamide has a molecular weight of 335.39 g/mol, XLogP of 3.70, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-1,3-benzothiazol-2-yl)-1-oxo-2H-isoquinoline-3-carboxamide is sourced from PubChem (CID 9022865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).