N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C24H19N3O3S — CID 167977075

IUPACN-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCN1CC(C(=O)Nc2ccc(O)c(-c3nc4ccccc4s3)c2)c2ccccc2C1=O
InChIInChI=1S/C24H19N3O3S/c1-27-13-18(15-6-2-3-7-16(15)24(27)30)22(29)25-14-10-11-20(28)17(12-14)23-26-19-8-4-5-9-21(19)31-23/h2-12,18,28H,13H2,1H3,(H,25,29)
InChIKeyWMYKUPRQGVICQT-UHFFFAOYSA-N
MW429.50 g/mol
LogP4.48
Rot. Bonds3

About N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 167977075) has the molecular formula C24H19N3O3S and a molecular weight of 429.50 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID167977075
Molecular FormulaC24H19N3O3S
Molecular Weight429.50 g/mol
Exact Mass429.11
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCN1CC(C(=O)Nc2ccc(O)c(-c3nc4ccccc4s3)c2)c2ccccc2C1=O
InChIInChI=1S/C24H19N3O3S/c1-27-13-18(15-6-2-3-7-16(15)24(27)30)22(29)25-14-10-11-20(28)17(12-14)23-26-19-8-4-5-9-21(19)31-23/h2-12,18,28H,13H2,1H3,(H,25,29)
InChIKeyWMYKUPRQGVICQT-UHFFFAOYSA-N
XLogP4.48
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 167977075) is N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is CN1CC(C(=O)Nc2ccc(O)c(-c3nc4ccccc4s3)c2)c2ccccc2C1=O.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is WMYKUPRQGVICQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O3S/c1-27-13-18(15-6-2-3-7-16(15)24(27)30)22(29)25-14-10-11-20(28)17(12-14)23-26-19-8-4-5-9-21(19)31-23/h2-12,18,28H,13H2,1H3,(H,25,29).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 429.50 g/mol, XLogP of 4.48, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 167977075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).