2-(6-cyano-4-methyl-3,4-dihydro-1H-[1,4]thiazino[4,3-a]indol-8-yl)-1,3-thiazole-5-carboxylic acid

C17H13N3O2S2 — CID 178012928

IUPAC2-(6-cyano-4-methyl-3,4-dihydro-1H-[1,4]thiazino[4,3-a]indol-8-yl)-1,3-thiazole-5-carboxylic acid
SMILESCC1CSCc2cc3cc(-c4ncc(C(=O)O)s4)cc(C#N)c3n21
InChIInChI=1S/C17H13N3O2S2/c1-9-7-23-8-13-4-10-2-11(3-12(5-18)15(10)20(9)13)16-19-6-14(24-16)17(21)22/h2-4,6,9H,7-8H2,1H3,(H,21,22)
InChIKeyOOTSWDXZDWJQCR-UHFFFAOYSA-N
MW355.44 g/mol
LogP4.14
Rot. Bonds2

About 2-(6-cyano-4-methyl-3,4-dihydro-1H-[1,4]thiazino[4,3-a]indol-8-yl)-1,3-thiazole-5-carboxylic acid

2-(6-cyano-4-methyl-3,4-dihydro-1H-[1,4]thiazino[4,3-a]indol-8-yl)-1,3-thiazole-5-carboxylic acid (PubChem CID 178012928) has the molecular formula C17H13N3O2S2 and a molecular weight of 355.44 g/mol. Its IUPAC name is 2-(6-cyano-4-methyl-3,4-dihydro-1H-[1,4]thiazino[4,3-a]indol-8-yl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(6-cyano-4-methyl-3,4-dihydro-1H-[1,4]thiazino[4,3-a]indol-8-yl)-1,3-thiazole-5-carboxylic acid
PubChem CID178012928
Molecular FormulaC17H13N3O2S2
Molecular Weight355.44 g/mol
Exact Mass355.04
IUPAC Name2-(6-cyano-4-methyl-3,4-dihydro-1H-[1,4]thiazino[4,3-a]indol-8-yl)-1,3-thiazole-5-carboxylic acid
SMILESCC1CSCc2cc3cc(-c4ncc(C(=O)O)s4)cc(C#N)c3n21
InChIInChI=1S/C17H13N3O2S2/c1-9-7-23-8-13-4-10-2-11(3-12(5-18)15(10)20(9)13)16-19-6-14(24-16)17(21)22/h2-4,6,9H,7-8H2,1H3,(H,21,22)
InChIKeyOOTSWDXZDWJQCR-UHFFFAOYSA-N
XLogP4.14
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-(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
2-(4-cyano-6,7-dihydropyrido[1,2-a]indol-2-yl)-1,3-thiazole-5-carboxylic acid
CID 178012840
2-(4-cyanonaphthalen-2-yl)-1,3-thiazole-5-carboxylic acid
CID 45257153
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-(4-ethylphenyl)-1,3-thiazole-5-carboxylic acid
CID 43156460
6-cyano-4-methyl-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylic acid
CID 22595905
[4-(dimethylamino)piperidin-1-yl]-(2-phenyl-1,3-thiazol-5-yl)methanone
CID 56819559
2-[4-cyano-5-(3-methylthiophen-2-yl)-2-pyridinyl]-1,3-thiazole-5-carboxylic acid
CID 144751376

Frequently Asked Questions

What is the IUPAC name of 2-(6-cyano-4-methyl-3,4-dihydro-1H-[1,4]thiazino[4,3-a]indol-8-yl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 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) is 2-(6-cyano-4-methyl-3,4-dihydro-1H-[1,4]thiazino[4,3-a]indol-8-yl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(6-cyano-4-methyl-3,4-dihydro-1H-[1,4]thiazino[4,3-a]indol-8-yl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(6-cyano-4-methyl-3,4-dihydro-1H-[1,4]thiazino[4,3-a]indol-8-yl)-1,3-thiazole-5-carboxylic acid is CC1CSCc2cc3cc(-c4ncc(C(=O)O)s4)cc(C#N)c3n21.
What is the InChIKey of 2-(6-cyano-4-methyl-3,4-dihydro-1H-[1,4]thiazino[4,3-a]indol-8-yl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is OOTSWDXZDWJQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2S2/c1-9-7-23-8-13-4-10-2-11(3-12(5-18)15(10)20(9)13)16-19-6-14(24-16)17(21)22/h2-4,6,9H,7-8H2,1H3,(H,21,22).
What are the key properties of 2-(6-cyano-4-methyl-3,4-dihydro-1H-[1,4]thiazino[4,3-a]indol-8-yl)-1,3-thiazole-5-carboxylic acid?
2-(6-cyano-4-methyl-3,4-dihydro-1H-[1,4]thiazino[4,3-a]indol-8-yl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 355.44 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-cyano-4-methyl-3,4-dihydro-1H-[1,4]thiazino[4,3-a]indol-8-yl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 178012928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).