2-[4-[[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]acetic acid

C14H13N5O4S — CID 57401728

IUPAC2-[4-[[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CNC(=O)Cn2sc3ccccc3c2=O)nn1
InChIInChI=1S/C14H13N5O4S/c20-12(15-5-9-6-18(17-16-9)8-13(21)22)7-19-14(23)10-3-1-2-4-11(10)24-19/h1-4,6H,5,7-8H2,(H,15,20)(H,21,22)
InChIKeyLUTFKEKOSPSFCK-UHFFFAOYSA-N
MW347.36 g/mol
LogP0.06
Rot. Bonds6

About 2-[4-[[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]acetic acid

2-[4-[[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]acetic acid (PubChem CID 57401728) has the molecular formula C14H13N5O4S and a molecular weight of 347.36 g/mol. Its IUPAC name is 2-[4-[[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]acetic acid
PubChem CID57401728
Molecular FormulaC14H13N5O4S
Molecular Weight347.36 g/mol
Exact Mass347.07
IUPAC Name2-[4-[[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CNC(=O)Cn2sc3ccccc3c2=O)nn1
InChIInChI=1S/C14H13N5O4S/c20-12(15-5-9-6-18(17-16-9)8-13(21)22)7-19-14(23)10-3-1-2-4-11(10)24-19/h1-4,6H,5,7-8H2,(H,15,20)(H,21,22)
InChIKeyLUTFKEKOSPSFCK-UHFFFAOYSA-N
XLogP0.06
TPSA119.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[4-[[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]acetic acid (CID 57401728) is 2-[4-[[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]acetic acid is O=C(O)Cn1cc(CNC(=O)Cn2sc3ccccc3c2=O)nn1.
What is the InChIKey of 2-[4-[[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]acetic acid?
The InChIKey is LUTFKEKOSPSFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O4S/c20-12(15-5-9-6-18(17-16-9)8-13(21)22)7-19-14(23)10-3-1-2-4-11(10)24-19/h1-4,6H,5,7-8H2,(H,15,20)(H,21,22).
What are the key properties of 2-[4-[[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]acetic acid?
2-[4-[[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]acetic acid has a molecular weight of 347.36 g/mol, XLogP of 0.06, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 57401728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).