2-[(4-chloro-1,3-benzothiazol-2-yl)carbamoylamino]acetic acid

C10H8ClN3O3S — CID 46840224

IUPAC2-[(4-chloro-1,3-benzothiazol-2-yl)carbamoylamino]acetic acid
SMILESO=C(O)CNC(=O)Nc1nc2c(Cl)cccc2s1
InChIInChI=1S/C10H8ClN3O3S/c11-5-2-1-3-6-8(5)13-10(18-6)14-9(17)12-4-7(15)16/h1-3H,4H2,(H,15,16)(H2,12,13,14,17)
InChIKeyISHTXSZEDOCYNA-UHFFFAOYSA-N
MW285.71 g/mol
LogP2.16
Rot. Bonds3

About 2-[(4-chloro-1,3-benzothiazol-2-yl)carbamoylamino]acetic acid

2-[(4-chloro-1,3-benzothiazol-2-yl)carbamoylamino]acetic acid (PubChem CID 46840224) has the molecular formula C10H8ClN3O3S and a molecular weight of 285.71 g/mol. Its IUPAC name is 2-[(4-chloro-1,3-benzothiazol-2-yl)carbamoylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-chloro-1,3-benzothiazol-2-yl)carbamoylamino]acetic acid
PubChem CID46840224
Molecular FormulaC10H8ClN3O3S
Molecular Weight285.71 g/mol
Exact Mass285.00
IUPAC Name2-[(4-chloro-1,3-benzothiazol-2-yl)carbamoylamino]acetic acid
SMILESO=C(O)CNC(=O)Nc1nc2c(Cl)cccc2s1
InChIInChI=1S/C10H8ClN3O3S/c11-5-2-1-3-6-8(5)13-10(18-6)14-9(17)12-4-7(15)16/h1-3H,4H2,(H,15,16)(H2,12,13,14,17)
InChIKeyISHTXSZEDOCYNA-UHFFFAOYSA-N
XLogP2.16
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.71
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[(4-chloro-1,3-benzothiazol-2-yl)carbamoylamino]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-chloro-1,3-benzothiazol-2-yl)carbamoylamino]acetic acid?
The IUPAC name of 2-[(4-chloro-1,3-benzothiazol-2-yl)carbamoylamino]acetic acid (CID 46840224) is 2-[(4-chloro-1,3-benzothiazol-2-yl)carbamoylamino]acetic acid.
What is the SMILES notation for 2-[(4-chloro-1,3-benzothiazol-2-yl)carbamoylamino]acetic acid?
The canonical SMILES for 2-[(4-chloro-1,3-benzothiazol-2-yl)carbamoylamino]acetic acid is O=C(O)CNC(=O)Nc1nc2c(Cl)cccc2s1.
What is the InChIKey of 2-[(4-chloro-1,3-benzothiazol-2-yl)carbamoylamino]acetic acid?
The InChIKey is ISHTXSZEDOCYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN3O3S/c11-5-2-1-3-6-8(5)13-10(18-6)14-9(17)12-4-7(15)16/h1-3H,4H2,(H,15,16)(H2,12,13,14,17).
What are the key properties of 2-[(4-chloro-1,3-benzothiazol-2-yl)carbamoylamino]acetic acid?
2-[(4-chloro-1,3-benzothiazol-2-yl)carbamoylamino]acetic acid has a molecular weight of 285.71 g/mol, XLogP of 2.16, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-1,3-benzothiazol-2-yl)carbamoylamino]acetic acid is sourced from PubChem (CID 46840224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).