4-hydroxy-7-[(2-methyl-1,3-benzothiazol-6-yl)oxy]-N-(2-oxopropyl)isoquinoline-3-carboxamide

C21H17N3O4S — CID 91201289

IUPAC4-hydroxy-7-[(2-methyl-1,3-benzothiazol-6-yl)oxy]-N-(2-oxopropyl)isoquinoline-3-carboxamide
SMILESCC(=O)CNC(=O)c1ncc2cc(Oc3ccc4nc(C)sc4c3)ccc2c1O
InChIInChI=1S/C21H17N3O4S/c1-11(25)9-23-21(27)19-20(26)16-5-3-14(7-13(16)10-22-19)28-15-4-6-17-18(8-15)29-12(2)24-17/h3-8,10,26H,9H2,1-2H3,(H,23,27)
InChIKeyMRJNYPYUSJNKGG-UHFFFAOYSA-N
MW407.45 g/mol
LogP3.97
Rot. Bonds5

About 4-hydroxy-7-[(2-methyl-1,3-benzothiazol-6-yl)oxy]-N-(2-oxopropyl)isoquinoline-3-carboxamide

4-hydroxy-7-[(2-methyl-1,3-benzothiazol-6-yl)oxy]-N-(2-oxopropyl)isoquinoline-3-carboxamide (PubChem CID 91201289) has the molecular formula C21H17N3O4S and a molecular weight of 407.45 g/mol. Its IUPAC name is 4-hydroxy-7-[(2-methyl-1,3-benzothiazol-6-yl)oxy]-N-(2-oxopropyl)isoquinoline-3-carboxamide.

Molecular Properties

Compound Name4-hydroxy-7-[(2-methyl-1,3-benzothiazol-6-yl)oxy]-N-(2-oxopropyl)isoquinoline-3-carboxamide
PubChem CID91201289
Molecular FormulaC21H17N3O4S
Molecular Weight407.45 g/mol
Exact Mass407.09
IUPAC Name4-hydroxy-7-[(2-methyl-1,3-benzothiazol-6-yl)oxy]-N-(2-oxopropyl)isoquinoline-3-carboxamide
SMILESCC(=O)CNC(=O)c1ncc2cc(Oc3ccc4nc(C)sc4c3)ccc2c1O
InChIInChI=1S/C21H17N3O4S/c1-11(25)9-23-21(27)19-20(26)16-5-3-14(7-13(16)10-22-19)28-15-4-6-17-18(8-15)29-12(2)24-17/h3-8,10,26H,9H2,1-2H3,(H,23,27)
InChIKeyMRJNYPYUSJNKGG-UHFFFAOYSA-N
XLogP3.97
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-hydroxy-7-[(2-methyl-1,3-benzothiazol-6-yl)oxy]-N-(2-oxopropyl)isoquinoline-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4-hydroxy-7-(4-methoxy-3,5-dimethylphenoxy)isoquinoline-3-carbonyl]amino]acetic acid
CID 68784307
2-[[7-(3-chloro-4-fluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid
CID 11269324
2-[[7-[[2-(dimethylamino)-1,3-benzoxazol-5-yl]oxy]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid
CID 68783485
2-[(4-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]acetic acid
CID 70806926
N-(methoxymethyl)-2-methyl-1,3-benzothiazole-6-carboxamide
CID 68765772
6-(4-chlorophenoxy)-2-methyl-1,3-benzothiazole
CID 134093726
N-heptyl-2-[3-hydroxy-4-[(2-methyl-1,3-benzothiazol-6-yl)oxy]phenoxy]acetamide
CID 170355709
2-methyl-6-(2-methylpropoxy)-1,3-benzothiazole
CID 58125430
N-(2-hydroxyethyl)-2-methyl-1,3-benzothiazole-6-carboxamide
CID 5210335
N-ethyl-2-methyl-1,3-benzothiazole-6-carboxamide;molecular hydrogen
CID 155749287
bromo 4-hydroxy-7-phenoxyisoquinoline-3-carboxylate
CID 155163629
4-[(2-methyl-1,3-benzothiazol-6-yl)oxymethyl]benzoic acid
CID 82189810

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-7-[(2-methyl-1,3-benzothiazol-6-yl)oxy]-N-(2-oxopropyl)isoquinoline-3-carboxamide?
The IUPAC name of 4-hydroxy-7-[(2-methyl-1,3-benzothiazol-6-yl)oxy]-N-(2-oxopropyl)isoquinoline-3-carboxamide (CID 91201289) is 4-hydroxy-7-[(2-methyl-1,3-benzothiazol-6-yl)oxy]-N-(2-oxopropyl)isoquinoline-3-carboxamide.
What is the SMILES notation for 4-hydroxy-7-[(2-methyl-1,3-benzothiazol-6-yl)oxy]-N-(2-oxopropyl)isoquinoline-3-carboxamide?
The canonical SMILES for 4-hydroxy-7-[(2-methyl-1,3-benzothiazol-6-yl)oxy]-N-(2-oxopropyl)isoquinoline-3-carboxamide is CC(=O)CNC(=O)c1ncc2cc(Oc3ccc4nc(C)sc4c3)ccc2c1O.
What is the InChIKey of 4-hydroxy-7-[(2-methyl-1,3-benzothiazol-6-yl)oxy]-N-(2-oxopropyl)isoquinoline-3-carboxamide?
The InChIKey is MRJNYPYUSJNKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4S/c1-11(25)9-23-21(27)19-20(26)16-5-3-14(7-13(16)10-22-19)28-15-4-6-17-18(8-15)29-12(2)24-17/h3-8,10,26H,9H2,1-2H3,(H,23,27).
What are the key properties of 4-hydroxy-7-[(2-methyl-1,3-benzothiazol-6-yl)oxy]-N-(2-oxopropyl)isoquinoline-3-carboxamide?
4-hydroxy-7-[(2-methyl-1,3-benzothiazol-6-yl)oxy]-N-(2-oxopropyl)isoquinoline-3-carboxamide has a molecular weight of 407.45 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-7-[(2-methyl-1,3-benzothiazol-6-yl)oxy]-N-(2-oxopropyl)isoquinoline-3-carboxamide is sourced from PubChem (CID 91201289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).