2-(4-ethyl-1,3-thiazol-2-yl)-5-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid

C15H15FN2O2S — CID 136555583

IUPAC2-(4-ethyl-1,3-thiazol-2-yl)-5-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
SMILESCCc1csc(N2CCc3c(F)ccc(C(=O)O)c3C2)n1
InChIInChI=1S/C15H15FN2O2S/c1-2-9-8-21-15(17-9)18-6-5-10-12(7-18)11(14(19)20)3-4-13(10)16/h3-4,8H,2,5-7H2,1H3,(H,19,20)
InChIKeySWGNQJUSRPNXOC-UHFFFAOYSA-N
MW306.36 g/mol
LogP3.11
Rot. Bonds3

About 2-(4-ethyl-1,3-thiazol-2-yl)-5-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid

2-(4-ethyl-1,3-thiazol-2-yl)-5-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid (PubChem CID 136555583) has the molecular formula C15H15FN2O2S and a molecular weight of 306.36 g/mol. Its IUPAC name is 2-(4-ethyl-1,3-thiazol-2-yl)-5-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid.

Molecular Properties

Compound Name2-(4-ethyl-1,3-thiazol-2-yl)-5-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
PubChem CID136555583
Molecular FormulaC15H15FN2O2S
Molecular Weight306.36 g/mol
Exact Mass306.08
IUPAC Name2-(4-ethyl-1,3-thiazol-2-yl)-5-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
SMILESCCc1csc(N2CCc3c(F)ccc(C(=O)O)c3C2)n1
InChIInChI=1S/C15H15FN2O2S/c1-2-9-8-21-15(17-9)18-6-5-10-12(7-18)11(14(19)20)3-4-13(10)16/h3-4,8H,2,5-7H2,1H3,(H,19,20)
InChIKeySWGNQJUSRPNXOC-UHFFFAOYSA-N
XLogP3.11
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethyl-1,3-thiazol-2-yl)-5-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid?
The IUPAC name of 2-(4-ethyl-1,3-thiazol-2-yl)-5-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid (CID 136555583) is 2-(4-ethyl-1,3-thiazol-2-yl)-5-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid.
What is the SMILES notation for 2-(4-ethyl-1,3-thiazol-2-yl)-5-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid?
The canonical SMILES for 2-(4-ethyl-1,3-thiazol-2-yl)-5-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid is CCc1csc(N2CCc3c(F)ccc(C(=O)O)c3C2)n1.
What is the InChIKey of 2-(4-ethyl-1,3-thiazol-2-yl)-5-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid?
The InChIKey is SWGNQJUSRPNXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O2S/c1-2-9-8-21-15(17-9)18-6-5-10-12(7-18)11(14(19)20)3-4-13(10)16/h3-4,8H,2,5-7H2,1H3,(H,19,20).
What are the key properties of 2-(4-ethyl-1,3-thiazol-2-yl)-5-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid?
2-(4-ethyl-1,3-thiazol-2-yl)-5-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid has a molecular weight of 306.36 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethyl-1,3-thiazol-2-yl)-5-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid is sourced from PubChem (CID 136555583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).