2-benzyl-6-chloro-3-hydroxy-N-(5-methyl-1,3-thiazol-2-yl)-1-oxoisoquinoline-4-carboxamide

C21H16ClN3O3S — CID 135497337

IUPAC2-benzyl-6-chloro-3-hydroxy-N-(5-methyl-1,3-thiazol-2-yl)-1-oxoisoquinoline-4-carboxamide
SMILESCc1cnc(NC(=O)c2c(O)n(Cc3ccccc3)c(=O)c3ccc(Cl)cc23)s1
InChIInChI=1S/C21H16ClN3O3S/c1-12-10-23-21(29-12)24-18(26)17-16-9-14(22)7-8-15(16)19(27)25(20(17)28)11-13-5-3-2-4-6-13/h2-10,28H,11H2,1H3,(H,23,24,26)
InChIKeyXTLQIGMNEMWXFX-UHFFFAOYSA-N
MW425.90 g/mol
LogP4.43
Rot. Bonds4

About 2-benzyl-6-chloro-3-hydroxy-N-(5-methyl-1,3-thiazol-2-yl)-1-oxoisoquinoline-4-carboxamide

2-benzyl-6-chloro-3-hydroxy-N-(5-methyl-1,3-thiazol-2-yl)-1-oxoisoquinoline-4-carboxamide (PubChem CID 135497337) has the molecular formula C21H16ClN3O3S and a molecular weight of 425.90 g/mol. Its IUPAC name is 2-benzyl-6-chloro-3-hydroxy-N-(5-methyl-1,3-thiazol-2-yl)-1-oxoisoquinoline-4-carboxamide.

Molecular Properties

Compound Name2-benzyl-6-chloro-3-hydroxy-N-(5-methyl-1,3-thiazol-2-yl)-1-oxoisoquinoline-4-carboxamide
PubChem CID135497337
Molecular FormulaC21H16ClN3O3S
Molecular Weight425.90 g/mol
Exact Mass425.06
IUPAC Name2-benzyl-6-chloro-3-hydroxy-N-(5-methyl-1,3-thiazol-2-yl)-1-oxoisoquinoline-4-carboxamide
SMILESCc1cnc(NC(=O)c2c(O)n(Cc3ccccc3)c(=O)c3ccc(Cl)cc23)s1
InChIInChI=1S/C21H16ClN3O3S/c1-12-10-23-21(29-12)24-18(26)17-16-9-14(22)7-8-15(16)19(27)25(20(17)28)11-13-5-3-2-4-6-13/h2-10,28H,11H2,1H3,(H,23,24,26)
InChIKeyXTLQIGMNEMWXFX-UHFFFAOYSA-N
XLogP4.43
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.90
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

7-chloro-N-(5-methyl-1,3-thiazol-2-yl)-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxamide
CID 108799640
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CID 4844401
6-chloro-3-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-4-carboxamide
CID 10834001
6-chloro-4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
CID 54683005
2-benzyl-6-chloro-3-hydroxy-4-propan-2-ylsulfonylisoquinolin-1-one
CID 10046006
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CID 4852969
2-[(2,4-dichlorophenyl)methoxy]-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 2461029
1-benzyl-3-(4-methoxyphenyl)-N-(5-methyl-1,3-thiazol-2-yl)pyrazole-4-carboxamide
CID 32995513
1-benzyl-N-(3-chlorophenyl)-4-hydroxy-2-oxo-1,8-naphthyridine-3-carboxamide
CID 54727016
N-(5-methyl-1,3-thiazol-2-yl)-3-(pyrrolidin-1-ylmethyl)benzamide
CID 52730864
2-(6-chloro-1-benzofuran-3-yl)-N-(5-methyl-1,3-thiazol-2-yl)acetamide
CID 137363295
6-chloro-N-(2,4-dichlorophenyl)-3-hydroxy-2-methyl-1-oxoisoquinoline-4-carboxamide
CID 135497306

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6-chloro-3-hydroxy-N-(5-methyl-1,3-thiazol-2-yl)-1-oxoisoquinoline-4-carboxamide?
The IUPAC name of 2-benzyl-6-chloro-3-hydroxy-N-(5-methyl-1,3-thiazol-2-yl)-1-oxoisoquinoline-4-carboxamide (CID 135497337) is 2-benzyl-6-chloro-3-hydroxy-N-(5-methyl-1,3-thiazol-2-yl)-1-oxoisoquinoline-4-carboxamide.
What is the SMILES notation for 2-benzyl-6-chloro-3-hydroxy-N-(5-methyl-1,3-thiazol-2-yl)-1-oxoisoquinoline-4-carboxamide?
The canonical SMILES for 2-benzyl-6-chloro-3-hydroxy-N-(5-methyl-1,3-thiazol-2-yl)-1-oxoisoquinoline-4-carboxamide is Cc1cnc(NC(=O)c2c(O)n(Cc3ccccc3)c(=O)c3ccc(Cl)cc23)s1.
What is the InChIKey of 2-benzyl-6-chloro-3-hydroxy-N-(5-methyl-1,3-thiazol-2-yl)-1-oxoisoquinoline-4-carboxamide?
The InChIKey is XTLQIGMNEMWXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O3S/c1-12-10-23-21(29-12)24-18(26)17-16-9-14(22)7-8-15(16)19(27)25(20(17)28)11-13-5-3-2-4-6-13/h2-10,28H,11H2,1H3,(H,23,24,26).
What are the key properties of 2-benzyl-6-chloro-3-hydroxy-N-(5-methyl-1,3-thiazol-2-yl)-1-oxoisoquinoline-4-carboxamide?
2-benzyl-6-chloro-3-hydroxy-N-(5-methyl-1,3-thiazol-2-yl)-1-oxoisoquinoline-4-carboxamide has a molecular weight of 425.90 g/mol, XLogP of 4.43, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6-chloro-3-hydroxy-N-(5-methyl-1,3-thiazol-2-yl)-1-oxoisoquinoline-4-carboxamide is sourced from PubChem (CID 135497337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).