2-(4-cyano-6,7-dihydropyrido[1,2-a]indol-2-yl)-1,3-thiazole-5-carboxylic acid

C17H11N3O2S — CID 178012840

IUPAC2-(4-cyano-6,7-dihydropyrido[1,2-a]indol-2-yl)-1,3-thiazole-5-carboxylic acid
SMILESN#Cc1cc(-c2ncc(C(=O)O)s2)cc2cc3n(c12)CCC=C3
InChIInChI=1S/C17H11N3O2S/c18-8-12-6-11(16-19-9-14(23-16)17(21)22)5-10-7-13-3-1-2-4-20(13)15(10)12/h1,3,5-7,9H,2,4H2,(H,21,22)
InChIKeyITUZCPGWXYPACI-UHFFFAOYSA-N
MW321.36 g/mol
LogP3.75
Rot. Bonds2

About 2-(4-cyano-6,7-dihydropyrido[1,2-a]indol-2-yl)-1,3-thiazole-5-carboxylic acid

2-(4-cyano-6,7-dihydropyrido[1,2-a]indol-2-yl)-1,3-thiazole-5-carboxylic acid (PubChem CID 178012840) has the molecular formula C17H11N3O2S and a molecular weight of 321.36 g/mol. Its IUPAC name is 2-(4-cyano-6,7-dihydropyrido[1,2-a]indol-2-yl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-cyano-6,7-dihydropyrido[1,2-a]indol-2-yl)-1,3-thiazole-5-carboxylic acid
PubChem CID178012840
Molecular FormulaC17H11N3O2S
Molecular Weight321.36 g/mol
Exact Mass321.06
IUPAC Name2-(4-cyano-6,7-dihydropyrido[1,2-a]indol-2-yl)-1,3-thiazole-5-carboxylic acid
SMILESN#Cc1cc(-c2ncc(C(=O)O)s2)cc2cc3n(c12)CCC=C3
InChIInChI=1S/C17H11N3O2S/c18-8-12-6-11(16-19-9-14(23-16)17(21)22)5-10-7-13-3-1-2-4-20(13)15(10)12/h1,3,5-7,9H,2,4H2,(H,21,22)
InChIKeyITUZCPGWXYPACI-UHFFFAOYSA-N
XLogP3.75
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(6-cyano-4-methyl-3,4-dihydro-1H-[1,4]thiazino[4,3-a]indol-8-yl)-1,3-thiazole-5-carboxylic acid
CID 178012928
2-[(4R)-6-cyano-4-methyl-3,4-dihydro-1H-[1,4]thiazino[4,3-a]indol-8-yl]-1,3-thiazole-5-carboxylic acid
CID 178012919
2-(4-cyanonaphthalen-2-yl)-1,3-thiazole-5-carboxylic acid
CID 45257153
2-(9-cyano-1-methyl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-7-yl)-1,3-thiazole-5-carboxylic acid
CID 178012976
methyl 2-(3-cyano-1-azatetracyclo[7.5.0.02,7.012,14]tetradeca-2,4,6,8-tetraen-5-yl)-1,3-thiazole-5-carboxylate
CID 178012957
methyl 2-(4-cyano-6-oxo-8,9-dihydro-7H-pyrido[1,2-a]indol-2-yl)-1,3-thiazole-5-carboxylate
CID 178012927
2-(4-cyano-5,7,8-trifluoronaphthalen-2-yl)-1,3-thiazole-5-carboxylic acid
CID 45381838
2-(2-methyl-4-pyridinyl)-1,3-thiazole-5-carboxylic acid
CID 66654677
2-(2-cyanomorpholin-4-yl)-1,3-thiazole-5-carboxylic acid
CID 80572410
2-(4-ethylphenyl)-1,3-thiazole-5-carboxylic acid
CID 43156460
2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid
CID 43333581
2-[6-cyano-5-(3-fluorophenyl)cyclohepta-1,4,6-trien-1-yl]-1,3-thiazole-5-carboxylic acid
CID 144751395

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyano-6,7-dihydropyrido[1,2-a]indol-2-yl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(4-cyano-6,7-dihydropyrido[1,2-a]indol-2-yl)-1,3-thiazole-5-carboxylic acid (CID 178012840) is 2-(4-cyano-6,7-dihydropyrido[1,2-a]indol-2-yl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(4-cyano-6,7-dihydropyrido[1,2-a]indol-2-yl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(4-cyano-6,7-dihydropyrido[1,2-a]indol-2-yl)-1,3-thiazole-5-carboxylic acid is N#Cc1cc(-c2ncc(C(=O)O)s2)cc2cc3n(c12)CCC=C3.
What is the InChIKey of 2-(4-cyano-6,7-dihydropyrido[1,2-a]indol-2-yl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is ITUZCPGWXYPACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O2S/c18-8-12-6-11(16-19-9-14(23-16)17(21)22)5-10-7-13-3-1-2-4-20(13)15(10)12/h1,3,5-7,9H,2,4H2,(H,21,22).
What are the key properties of 2-(4-cyano-6,7-dihydropyrido[1,2-a]indol-2-yl)-1,3-thiazole-5-carboxylic acid?
2-(4-cyano-6,7-dihydropyrido[1,2-a]indol-2-yl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 321.36 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyano-6,7-dihydropyrido[1,2-a]indol-2-yl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 178012840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).