1-(1,3-thiazol-5-ylmethyl)indole-7-carboxylic acid

C13H10N2O2S — CID 112641095

IUPAC1-(1,3-thiazol-5-ylmethyl)indole-7-carboxylic acid
SMILESO=C(O)c1cccc2ccn(Cc3cncs3)c12
InChIInChI=1S/C13H10N2O2S/c16-13(17)11-3-1-2-9-4-5-15(12(9)11)7-10-6-14-8-18-10/h1-6,8H,7H2,(H,16,17)
InChIKeyOMLVVTJDOZVVNW-UHFFFAOYSA-N
MW258.30 g/mol
LogP2.84
Rot. Bonds3

About 1-(1,3-thiazol-5-ylmethyl)indole-7-carboxylic acid

1-(1,3-thiazol-5-ylmethyl)indole-7-carboxylic acid (PubChem CID 112641095) has the molecular formula C13H10N2O2S and a molecular weight of 258.30 g/mol. Its IUPAC name is 1-(1,3-thiazol-5-ylmethyl)indole-7-carboxylic acid.

Molecular Properties

Compound Name1-(1,3-thiazol-5-ylmethyl)indole-7-carboxylic acid
PubChem CID112641095
Molecular FormulaC13H10N2O2S
Molecular Weight258.30 g/mol
Exact Mass258.05
IUPAC Name1-(1,3-thiazol-5-ylmethyl)indole-7-carboxylic acid
SMILESO=C(O)c1cccc2ccn(Cc3cncs3)c12
InChIInChI=1S/C13H10N2O2S/c16-13(17)11-3-1-2-9-4-5-15(12(9)11)7-10-6-14-8-18-10/h1-6,8H,7H2,(H,16,17)
InChIKeyOMLVVTJDOZVVNW-UHFFFAOYSA-N
XLogP2.84
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-thiazol-5-ylmethyl)indole-4-carboxylic acid
CID 112641074
5-[(7-chloroindol-1-yl)methyl]-1,3-thiazole
CID 103475549
1-[(4-pyridin-3-ylphenyl)methyl]indole-7-carboxylic acid
CID 58306802
1-[(4-fluorophenyl)methyl]indole-7-carboxylic acid
CID 58125316
1-(1,3-thiazol-5-ylmethyl)indole-2-carboxylic acid
CID 112641072
1-(quinolin-7-ylmethyl)indole-7-carboxylic acid
CID 58306698
1-(2-ethylbutyl)indole-7-carboxylic acid
CID 82928947
5-[(7-ethylindol-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630203
1-(1-benzofuran-2-ylmethyl)pyrrolo[3,2-c]pyridine-7-carboxylic acid
CID 154658516
4-[(7-ethylindol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid
CID 43664492
3-bromo-2-(1,3-thiazol-5-ylmethoxy)benzoic acid
CID 112640727
1-(1,3-thiazol-5-ylmethyl)indole-5-carbaldehyde
CID 102910657

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-thiazol-5-ylmethyl)indole-7-carboxylic acid?
The IUPAC name of 1-(1,3-thiazol-5-ylmethyl)indole-7-carboxylic acid (CID 112641095) is 1-(1,3-thiazol-5-ylmethyl)indole-7-carboxylic acid.
What is the SMILES notation for 1-(1,3-thiazol-5-ylmethyl)indole-7-carboxylic acid?
The canonical SMILES for 1-(1,3-thiazol-5-ylmethyl)indole-7-carboxylic acid is O=C(O)c1cccc2ccn(Cc3cncs3)c12.
What is the InChIKey of 1-(1,3-thiazol-5-ylmethyl)indole-7-carboxylic acid?
The InChIKey is OMLVVTJDOZVVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O2S/c16-13(17)11-3-1-2-9-4-5-15(12(9)11)7-10-6-14-8-18-10/h1-6,8H,7H2,(H,16,17).
What are the key properties of 1-(1,3-thiazol-5-ylmethyl)indole-7-carboxylic acid?
1-(1,3-thiazol-5-ylmethyl)indole-7-carboxylic acid has a molecular weight of 258.30 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-thiazol-5-ylmethyl)indole-7-carboxylic acid is sourced from PubChem (CID 112641095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).