2-[(E)-2-(1-methylbenzotriazol-5-yl)ethenyl]-1,3-thiazole-4-carboxylic acid

C13H10N4O2S — CID 167866848

IUPAC2-[(E)-2-(1-methylbenzotriazol-5-yl)ethenyl]-1,3-thiazole-4-carboxylic acid
SMILESCn1nnc2cc(/C=C/c3nc(C(=O)O)cs3)ccc21
InChIInChI=1S/C13H10N4O2S/c1-17-11-4-2-8(6-9(11)15-16-17)3-5-12-14-10(7-20-12)13(18)19/h2-7H,1H3,(H,18,19)/b5-3+
InChIKeyHDZKMNSAJLMXMO-HWKANZROSA-N
MW286.32 g/mol
LogP2.29
Rot. Bonds3

About 2-[(E)-2-(1-methylbenzotriazol-5-yl)ethenyl]-1,3-thiazole-4-carboxylic acid

2-[(E)-2-(1-methylbenzotriazol-5-yl)ethenyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 167866848) has the molecular formula C13H10N4O2S and a molecular weight of 286.32 g/mol. Its IUPAC name is 2-[(E)-2-(1-methylbenzotriazol-5-yl)ethenyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(E)-2-(1-methylbenzotriazol-5-yl)ethenyl]-1,3-thiazole-4-carboxylic acid
PubChem CID167866848
Molecular FormulaC13H10N4O2S
Molecular Weight286.32 g/mol
Exact Mass286.05
IUPAC Name2-[(E)-2-(1-methylbenzotriazol-5-yl)ethenyl]-1,3-thiazole-4-carboxylic acid
SMILESCn1nnc2cc(/C=C/c3nc(C(=O)O)cs3)ccc21
InChIInChI=1S/C13H10N4O2S/c1-17-11-4-2-8(6-9(11)15-16-17)3-5-12-14-10(7-20-12)13(18)19/h2-7H,1H3,(H,18,19)/b5-3+
InChIKeyHDZKMNSAJLMXMO-HWKANZROSA-N
XLogP2.29
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(1-methylbenzotriazol-5-yl)ethenyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(E)-2-(1-methylbenzotriazol-5-yl)ethenyl]-1,3-thiazole-4-carboxylic acid (CID 167866848) is 2-[(E)-2-(1-methylbenzotriazol-5-yl)ethenyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(E)-2-(1-methylbenzotriazol-5-yl)ethenyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(E)-2-(1-methylbenzotriazol-5-yl)ethenyl]-1,3-thiazole-4-carboxylic acid is Cn1nnc2cc(/C=C/c3nc(C(=O)O)cs3)ccc21.
What is the InChIKey of 2-[(E)-2-(1-methylbenzotriazol-5-yl)ethenyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is HDZKMNSAJLMXMO-HWKANZROSA-N. The full InChI is InChI=1S/C13H10N4O2S/c1-17-11-4-2-8(6-9(11)15-16-17)3-5-12-14-10(7-20-12)13(18)19/h2-7H,1H3,(H,18,19)/b5-3+.
What are the key properties of 2-[(E)-2-(1-methylbenzotriazol-5-yl)ethenyl]-1,3-thiazole-4-carboxylic acid?
2-[(E)-2-(1-methylbenzotriazol-5-yl)ethenyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 286.32 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(1-methylbenzotriazol-5-yl)ethenyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 167866848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).