2-(2,5-dimethyl-1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid

C16H16N2O3S — CID 120535096

IUPAC2-(2,5-dimethyl-1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
SMILESCc1nc(C(=O)N2CCc3ccc(C(=O)O)cc3C2)c(C)s1
InChIInChI=1S/C16H16N2O3S/c1-9-14(17-10(2)22-9)15(19)18-6-5-11-3-4-12(16(20)21)7-13(11)8-18/h3-4,7H,5-6,8H2,1-2H3,(H,20,21)
InChIKeyMYTDRGLRZGLMJV-UHFFFAOYSA-N
MW316.38 g/mol
LogP2.66
Rot. Bonds2

About 2-(2,5-dimethyl-1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid

2-(2,5-dimethyl-1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid (PubChem CID 120535096) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is 2-(2,5-dimethyl-1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid.

Molecular Properties

Compound Name2-(2,5-dimethyl-1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
PubChem CID120535096
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Name2-(2,5-dimethyl-1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
SMILESCc1nc(C(=O)N2CCc3ccc(C(=O)O)cc3C2)c(C)s1
InChIInChI=1S/C16H16N2O3S/c1-9-14(17-10(2)22-9)15(19)18-6-5-11-3-4-12(16(20)21)7-13(11)8-18/h3-4,7H,5-6,8H2,1-2H3,(H,20,21)
InChIKeyMYTDRGLRZGLMJV-UHFFFAOYSA-N
XLogP2.66
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(2,5-dimethyl-1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid with MolForge

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Related Compounds

2-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 122108371
3,4-dihydro-1H-isoquinolin-2-yl-(5-methyl-2-phenyl-1,3-thiazol-4-yl)methanone
CID 110648378
2-(quinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 68580054
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
CID 110649173
2-(1H-indole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 68579752
2-(5-cyclopropyl-1-methylpyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 120535092
2-(4-methylthiadiazole-5-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103997156
2-[(2R)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 103930410
3,4-dihydro-1H-isoquinolin-2-yl-[2-(2,4-dimethylanilino)-5-methyl-1,3-thiazol-4-yl]methanone
CID 88563713
2-(2,3-dimethylquinoxaline-6-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 146095795
(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-tert-butylphenyl)methanone
CID 28707230
2-(5-methyloxolane-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 114824570

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethyl-1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
The IUPAC name of 2-(2,5-dimethyl-1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid (CID 120535096) is 2-(2,5-dimethyl-1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid.
What is the SMILES notation for 2-(2,5-dimethyl-1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
The canonical SMILES for 2-(2,5-dimethyl-1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid is Cc1nc(C(=O)N2CCc3ccc(C(=O)O)cc3C2)c(C)s1.
What is the InChIKey of 2-(2,5-dimethyl-1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
The InChIKey is MYTDRGLRZGLMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S/c1-9-14(17-10(2)22-9)15(19)18-6-5-11-3-4-12(16(20)21)7-13(11)8-18/h3-4,7H,5-6,8H2,1-2H3,(H,20,21).
What are the key properties of 2-(2,5-dimethyl-1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
2-(2,5-dimethyl-1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid has a molecular weight of 316.38 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethyl-1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid is sourced from PubChem (CID 120535096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).