2-[2-(oxolan-2-yl)-1,3-thiazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid

C18H18N2O4S — CID 120534113

IUPAC2-[2-(oxolan-2-yl)-1,3-thiazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
SMILESO=C(O)C1CN(C(=O)c2cnc(C3CCCO3)s2)Cc2ccccc21
InChIInChI=1S/C18H18N2O4S/c21-17(15-8-19-16(25-15)14-6-3-7-24-14)20-9-11-4-1-2-5-12(11)13(10-20)18(22)23/h1-2,4-5,8,13-14H,3,6-7,9-10H2,(H,22,23)
InChIKeyXUFAJFSWAIAZJB-UHFFFAOYSA-N
MW358.42 g/mol
LogP2.82
Rot. Bonds3

About 2-[2-(oxolan-2-yl)-1,3-thiazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid

2-[2-(oxolan-2-yl)-1,3-thiazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid (PubChem CID 120534113) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is 2-[2-(oxolan-2-yl)-1,3-thiazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-(oxolan-2-yl)-1,3-thiazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
PubChem CID120534113
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Name2-[2-(oxolan-2-yl)-1,3-thiazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
SMILESO=C(O)C1CN(C(=O)c2cnc(C3CCCO3)s2)Cc2ccccc21
InChIInChI=1S/C18H18N2O4S/c21-17(15-8-19-16(25-15)14-6-3-7-24-14)20-9-11-4-1-2-5-12(11)13(10-20)18(22)23/h1-2,4-5,8,13-14H,3,6-7,9-10H2,(H,22,23)
InChIKeyXUFAJFSWAIAZJB-UHFFFAOYSA-N
XLogP2.82
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,3aR,6aR)-2-[2-[(2R)-oxolan-2-yl]-1,3-thiazole-5-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 129469136
3-methyl-1-[2-(oxolan-2-yl)-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid
CID 120529355
(3S,3aR,6aS)-2-[2-[(2S)-oxolan-2-yl]-1,3-thiazole-5-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 129469133
2-(2-cyclobutylacetyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 103932735
[(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]-[2-[(2R)-oxolan-2-yl]-1,3-thiazol-5-yl]methanone
CID 97080977
2-(4-cyclopropylpyrimidine-5-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 167876722
[(1S)-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[2-[(2S)-oxolan-2-yl]-1,3-thiazol-5-yl]methanone
CID 97079841
2-(cyclopentylcarbamoyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65262768
2-(2-methylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65263257
2-[2-[[2-(oxolan-2-yl)-1,3-thiazole-5-carbonyl]amino]phenyl]acetic acid
CID 120522164
2-[[2-(oxolan-2-yl)-1,3-thiazole-5-carbonyl]amino]-2-phenylbutanoic acid
CID 120519095
2-[(2R)-pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 104901202

Frequently Asked Questions

What is the IUPAC name of 2-[2-(oxolan-2-yl)-1,3-thiazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The IUPAC name of 2-[2-(oxolan-2-yl)-1,3-thiazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid (CID 120534113) is 2-[2-(oxolan-2-yl)-1,3-thiazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid.
What is the SMILES notation for 2-[2-(oxolan-2-yl)-1,3-thiazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The canonical SMILES for 2-[2-(oxolan-2-yl)-1,3-thiazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid is O=C(O)C1CN(C(=O)c2cnc(C3CCCO3)s2)Cc2ccccc21.
What is the InChIKey of 2-[2-(oxolan-2-yl)-1,3-thiazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The InChIKey is XUFAJFSWAIAZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c21-17(15-8-19-16(25-15)14-6-3-7-24-14)20-9-11-4-1-2-5-12(11)13(10-20)18(22)23/h1-2,4-5,8,13-14H,3,6-7,9-10H2,(H,22,23).
What are the key properties of 2-[2-(oxolan-2-yl)-1,3-thiazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
2-[2-(oxolan-2-yl)-1,3-thiazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid has a molecular weight of 358.42 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(oxolan-2-yl)-1,3-thiazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid is sourced from PubChem (CID 120534113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).