1-(1,3-thiazol-5-ylmethyl)indole-2-carboxylic acid

C13H10N2O2S — CID 112641072

IUPAC1-(1,3-thiazol-5-ylmethyl)indole-2-carboxylic acid
SMILESO=C(O)c1cc2ccccc2n1Cc1cncs1
InChIInChI=1S/C13H10N2O2S/c16-13(17)12-5-9-3-1-2-4-11(9)15(12)7-10-6-14-8-18-10/h1-6,8H,7H2,(H,16,17)
InChIKeyULXAEKYZBCOAEO-UHFFFAOYSA-N
MW258.30 g/mol
LogP2.84
Rot. Bonds3

About 1-(1,3-thiazol-5-ylmethyl)indole-2-carboxylic acid

1-(1,3-thiazol-5-ylmethyl)indole-2-carboxylic acid (PubChem CID 112641072) 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-2-carboxylic acid.

Molecular Properties

Compound Name1-(1,3-thiazol-5-ylmethyl)indole-2-carboxylic acid
PubChem CID112641072
Molecular FormulaC13H10N2O2S
Molecular Weight258.30 g/mol
Exact Mass258.05
IUPAC Name1-(1,3-thiazol-5-ylmethyl)indole-2-carboxylic acid
SMILESO=C(O)c1cc2ccccc2n1Cc1cncs1
InChIInChI=1S/C13H10N2O2S/c16-13(17)12-5-9-3-1-2-4-11(9)15(12)7-10-6-14-8-18-10/h1-6,8H,7H2,(H,16,17)
InChIKeyULXAEKYZBCOAEO-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-[(2-methyl-1,3-thiazol-5-yl)methyl]indole-2-carboxylic acid
CID 63019955
1-[(5-methyl-3-pyridinyl)methyl]indole-2-carboxylic acid
CID 102881657
1-(1,3-thiazol-5-ylmethyl)indole-7-carboxylic acid
CID 112641095
1-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]indole-2-carboxylic acid
CID 22394375
1-(pyridin-1-ium-3-ylmethyl)indole-2-carboxylic acid chloride
CID 110193090
1-(3-fluoropropyl)indole-2-carboxylic acid
CID 81113982
1-[(3-chlorophenyl)methyl]indole-2-carboxylic acid
CID 22310877
5-[(2-methylbenzimidazol-1-yl)methyl]-1,3-thiazole
CID 112644464
1-(2-chloroprop-2-enyl)indole-2-carboxylic acid
CID 28600062
1-(3-chloropropyl)indole-2-carboxylic acid
CID 23510279
1-[(8-methylnaphthalen-2-yl)methyl]indole-2-carboxylic acid
CID 23582813
1-(ethoxymethyl)indole-2-carboxylic acid
CID 71445591

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-thiazol-5-ylmethyl)indole-2-carboxylic acid?
The IUPAC name of 1-(1,3-thiazol-5-ylmethyl)indole-2-carboxylic acid (CID 112641072) is 1-(1,3-thiazol-5-ylmethyl)indole-2-carboxylic acid.
What is the SMILES notation for 1-(1,3-thiazol-5-ylmethyl)indole-2-carboxylic acid?
The canonical SMILES for 1-(1,3-thiazol-5-ylmethyl)indole-2-carboxylic acid is O=C(O)c1cc2ccccc2n1Cc1cncs1.
What is the InChIKey of 1-(1,3-thiazol-5-ylmethyl)indole-2-carboxylic acid?
The InChIKey is ULXAEKYZBCOAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O2S/c16-13(17)12-5-9-3-1-2-4-11(9)15(12)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-2-carboxylic acid?
1-(1,3-thiazol-5-ylmethyl)indole-2-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-2-carboxylic acid is sourced from PubChem (CID 112641072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).