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

C15H14N2O3S — CID 65262900

IUPAC2-(2-methyl-1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
SMILESCc1nc(C(=O)N2Cc3ccccc3C(C(=O)O)C2)cs1
InChIInChI=1S/C15H14N2O3S/c1-9-16-13(8-21-9)14(18)17-6-10-4-2-3-5-11(10)12(7-17)15(19)20/h2-5,8,12H,6-7H2,1H3,(H,19,20)
InChIKeySDTAZLWDTHAWBN-UHFFFAOYSA-N
MW302.36 g/mol
LogP2.28
Rot. Bonds2

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

2-(2-methyl-1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid (PubChem CID 65262900) has the molecular formula C15H14N2O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is 2-(2-methyl-1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(2-methyl-1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
PubChem CID65262900
Molecular FormulaC15H14N2O3S
Molecular Weight302.36 g/mol
Exact Mass302.07
IUPAC Name2-(2-methyl-1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
SMILESCc1nc(C(=O)N2Cc3ccccc3C(C(=O)O)C2)cs1
InChIInChI=1S/C15H14N2O3S/c1-9-16-13(8-21-9)14(18)17-6-10-4-2-3-5-11(10)12(7-17)15(19)20/h2-5,8,12H,6-7H2,1H3,(H,19,20)
InChIKeySDTAZLWDTHAWBN-UHFFFAOYSA-N
XLogP2.28
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-methylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65263257
2-(2-methylsulfanylacetyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65263301
methyl 2-[2-(4-ethylphenyl)-1,3-thiazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate
CID 166330750
2-(1H-pyrrole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65263251
2-(2-methylpropylcarbamoyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65262767
2-(4-methoxy-3,5-dimethylbenzoyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 120689236
(3-methylazetidin-1-yl)-(2-methyl-1,3-thiazol-4-yl)methanone
CID 126992843
2-[4-(methylsulfamoyl)thiophene-2-carbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 120534079
11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl-(2-methyl-1,3-thiazol-4-yl)methanone
CID 122270357
(4R)-2-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 129466778
(4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 96968919
2-[4-(diethylcarbamoyl)benzoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 120689239

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The IUPAC name of 2-(2-methyl-1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid (CID 65262900) is 2-(2-methyl-1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid.
What is the SMILES notation for 2-(2-methyl-1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The canonical SMILES for 2-(2-methyl-1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid is Cc1nc(C(=O)N2Cc3ccccc3C(C(=O)O)C2)cs1.
What is the InChIKey of 2-(2-methyl-1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The InChIKey is SDTAZLWDTHAWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S/c1-9-16-13(8-21-9)14(18)17-6-10-4-2-3-5-11(10)12(7-17)15(19)20/h2-5,8,12H,6-7H2,1H3,(H,19,20).
What are the key properties of 2-(2-methyl-1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
2-(2-methyl-1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid has a molecular weight of 302.36 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid is sourced from PubChem (CID 65262900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).