2-[4-(1,3-benzothiazol-2-ylcarbamoyl)triazol-1-yl]acetic acid

C12H9N5O3S — CID 66290603

IUPAC2-[4-(1,3-benzothiazol-2-ylcarbamoyl)triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(C(=O)Nc2nc3ccccc3s2)nn1
InChIInChI=1S/C12H9N5O3S/c18-10(19)6-17-5-8(15-16-17)11(20)14-12-13-7-3-1-2-4-9(7)21-12/h1-5H,6H2,(H,18,19)(H,13,14,20)
InChIKeyWIQMXELZAHUBSI-UHFFFAOYSA-N
MW303.30 g/mol
LogP1.22
Rot. Bonds4

About 2-[4-(1,3-benzothiazol-2-ylcarbamoyl)triazol-1-yl]acetic acid

2-[4-(1,3-benzothiazol-2-ylcarbamoyl)triazol-1-yl]acetic acid (PubChem CID 66290603) has the molecular formula C12H9N5O3S and a molecular weight of 303.30 g/mol. Its IUPAC name is 2-[4-(1,3-benzothiazol-2-ylcarbamoyl)triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(1,3-benzothiazol-2-ylcarbamoyl)triazol-1-yl]acetic acid
PubChem CID66290603
Molecular FormulaC12H9N5O3S
Molecular Weight303.30 g/mol
Exact Mass303.04
IUPAC Name2-[4-(1,3-benzothiazol-2-ylcarbamoyl)triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(C(=O)Nc2nc3ccccc3s2)nn1
InChIInChI=1S/C12H9N5O3S/c18-10(19)6-17-5-8(15-16-17)11(20)14-12-13-7-3-1-2-4-9(7)21-12/h1-5H,6H2,(H,18,19)(H,13,14,20)
InChIKeyWIQMXELZAHUBSI-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

1-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]triazole-4-carboxylic acid
CID 62061222
N-(1,3-benzothiazol-2-yl)-2-(4-phenyltriazol-1-yl)acetamide
CID 162421443
2-[4-(1H-benzimidazol-2-ylcarbamoyl)triazol-1-yl]acetic acid
CID 66289611
1-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)triazole-4-carboxamide
CID 31031821
2-[4-[(2-chlorophenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66290398
2-[4-(1,3-thiazol-2-ylcarbamoyl)triazol-1-yl]acetic acid
CID 66290806
N-(1,3-benzothiazol-2-yl)-2-[4-(4-methoxyphenyl)triazol-1-yl]acetamide
CID 155528498
6-(1,3-benzothiazol-2-ylcarbamoyl)pyridine-2-carboxylic acid
CID 43558353
1-benzyl-N-(4,5-dimethyl-1,3-thiazol-2-yl)triazole-4-carboxamide
CID 18152907
2-[4-[(4-propan-2-yl-1,3-thiazol-2-yl)carbamoyl]triazol-1-yl]acetic acid
CID 66289591
N-(1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide
CID 86264452
2-[4-(pyridazin-3-ylcarbamoyl)triazol-1-yl]acetic acid
CID 116787428

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzothiazol-2-ylcarbamoyl)triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-(1,3-benzothiazol-2-ylcarbamoyl)triazol-1-yl]acetic acid (CID 66290603) is 2-[4-(1,3-benzothiazol-2-ylcarbamoyl)triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(1,3-benzothiazol-2-ylcarbamoyl)triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-(1,3-benzothiazol-2-ylcarbamoyl)triazol-1-yl]acetic acid is O=C(O)Cn1cc(C(=O)Nc2nc3ccccc3s2)nn1.
What is the InChIKey of 2-[4-(1,3-benzothiazol-2-ylcarbamoyl)triazol-1-yl]acetic acid?
The InChIKey is WIQMXELZAHUBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O3S/c18-10(19)6-17-5-8(15-16-17)11(20)14-12-13-7-3-1-2-4-9(7)21-12/h1-5H,6H2,(H,18,19)(H,13,14,20).
What are the key properties of 2-[4-(1,3-benzothiazol-2-ylcarbamoyl)triazol-1-yl]acetic acid?
2-[4-(1,3-benzothiazol-2-ylcarbamoyl)triazol-1-yl]acetic 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 2-[4-(1,3-benzothiazol-2-ylcarbamoyl)triazol-1-yl]acetic acid is sourced from PubChem (CID 66290603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).