2-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

C17H18N2O3S — CID 84589019

IUPAC2-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCC(C)c1nc(C(=O)N2CCc3ccccc3C2C(=O)O)cs1
InChIInChI=1S/C17H18N2O3S/c1-10(2)15-18-13(9-23-15)16(20)19-8-7-11-5-3-4-6-12(11)14(19)17(21)22/h3-6,9-10,14H,7-8H2,1-2H3,(H,21,22)
InChIKeyMFDJACDNWHTYFE-UHFFFAOYSA-N
MW330.41 g/mol
LogP3.09
Rot. Bonds3

About 2-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

2-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 84589019) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is 2-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name2-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID84589019
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name2-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCC(C)c1nc(C(=O)N2CCc3ccccc3C2C(=O)O)cs1
InChIInChI=1S/C17H18N2O3S/c1-10(2)15-18-13(9-23-15)16(20)19-8-7-11-5-3-4-6-12(11)14(19)17(21)22/h3-6,9-10,14H,7-8H2,1-2H3,(H,21,22)
InChIKeyMFDJACDNWHTYFE-UHFFFAOYSA-N
XLogP3.09
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid 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 2-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of 2-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 84589019) is 2-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for 2-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for 2-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is CC(C)c1nc(C(=O)N2CCc3ccccc3C2C(=O)O)cs1.
What is the InChIKey of 2-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is MFDJACDNWHTYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-10(2)15-18-13(9-23-15)16(20)19-8-7-11-5-3-4-6-12(11)14(19)17(21)22/h3-6,9-10,14H,7-8H2,1-2H3,(H,21,22).
What are the key properties of 2-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
2-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 330.41 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 84589019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).