1-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]triazole-4-carboxylic acid

C12H9N5O3S — CID 62061222

IUPAC1-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]triazole-4-carboxylic acid
SMILESO=C(Cn1cc(C(=O)O)nn1)Nc1nc2ccccc2s1
InChIInChI=1S/C12H9N5O3S/c18-10(6-17-5-8(11(19)20)15-16-17)14-12-13-7-3-1-2-4-9(7)21-12/h1-5H,6H2,(H,19,20)(H,13,14,18)
InChIKeyTUVFKGIVUUMWFO-UHFFFAOYSA-N
MW303.30 g/mol
LogP1.22
Rot. Bonds4

About 1-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]triazole-4-carboxylic acid

1-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]triazole-4-carboxylic acid (PubChem CID 62061222) has the molecular formula C12H9N5O3S and a molecular weight of 303.30 g/mol. Its IUPAC name is 1-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]triazole-4-carboxylic acid
PubChem CID62061222
Molecular FormulaC12H9N5O3S
Molecular Weight303.30 g/mol
Exact Mass303.04
IUPAC Name1-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]triazole-4-carboxylic acid
SMILESO=C(Cn1cc(C(=O)O)nn1)Nc1nc2ccccc2s1
InChIInChI=1S/C12H9N5O3S/c18-10(6-17-5-8(11(19)20)15-16-17)14-12-13-7-3-1-2-4-9(7)21-12/h1-5H,6H2,(H,19,20)(H,13,14,18)
InChIKeyTUVFKGIVUUMWFO-UHFFFAOYSA-N
XLogP1.22
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.30
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzothiazol-2-yl)-2-(4-phenyltriazol-1-yl)acetamide
CID 162421443
2-[4-(1,3-benzothiazol-2-ylcarbamoyl)triazol-1-yl]acetic acid
CID 66290603
N-(1,3-benzothiazol-2-yl)-2-[4-(4-methoxyphenyl)triazol-1-yl]acetamide
CID 155528498
N-(1,3-benzothiazol-2-yl)-2-piperidin-1-ylacetamide
CID 788494
3-[1-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]triazol-4-yl]-6-hydroxy-1-methyl-2-phenylindole-5-carboxylic acid
CID 45378927
N-(1,3-benzothiazol-2-yl)-2-(5-phenyltetrazol-1-yl)acetamide
CID 9419811
N-(1,3-benzothiazol-2-yl)-2-(4-nitropyrazol-1-yl)acetamide
CID 1256176
3-amino-N-(1,3-benzothiazol-2-yl)-3-sulfanylidenepropanamide
CID 43120469
N-(1,3-benzothiazol-2-yl)-2-(2-oxo-1-pyridinyl)acetamide
CID 8571610
3-amino-N-(1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 24699724
2-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]piperazin-1-yl]-N-cyclopropylacetamide
CID 71901166
6-(1,3-benzothiazol-2-ylcarbamoyl)pyridine-2-carboxylic acid
CID 43558353

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]triazole-4-carboxylic acid (CID 62061222) is 1-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]triazole-4-carboxylic acid is O=C(Cn1cc(C(=O)O)nn1)Nc1nc2ccccc2s1.
What is the InChIKey of 1-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]triazole-4-carboxylic acid?
The InChIKey is TUVFKGIVUUMWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O3S/c18-10(6-17-5-8(11(19)20)15-16-17)14-12-13-7-3-1-2-4-9(7)21-12/h1-5H,6H2,(H,19,20)(H,13,14,18).
What are the key properties of 1-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]triazole-4-carboxylic acid?
1-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]triazole-4-carboxylic acid has a molecular weight of 303.30 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 62061222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).