2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetic acid

C10H9NO2S2 — CID 658529

IUPAC2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetic acid
SMILESO=C(O)CSCc1nc2ccccc2s1
InChIInChI=1S/C10H9NO2S2/c12-10(13)6-14-5-9-11-7-3-1-2-4-8(7)15-9/h1-4H,5-6H2,(H,12,13)
InChIKeyAVOKVWUHYIHZBD-UHFFFAOYSA-N
MW239.32 g/mol
LogP2.61
Rot. Bonds4

About 2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetic acid

2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetic acid (PubChem CID 658529) has the molecular formula C10H9NO2S2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetic acid.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetic acid
PubChem CID658529
Molecular FormulaC10H9NO2S2
Molecular Weight239.32 g/mol
Exact Mass239.01
IUPAC Name2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetic acid
SMILESO=C(O)CSCc1nc2ccccc2s1
InChIInChI=1S/C10H9NO2S2/c12-10(13)6-14-5-9-11-7-3-1-2-4-8(7)15-9/h1-4H,5-6H2,(H,12,13)
InChIKeyAVOKVWUHYIHZBD-UHFFFAOYSA-N
XLogP2.61
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(1,3-benzothiazol-2-ylmethylsulfanyl)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-(1,3-benzothiazol-2-ylmethylsulfanyl)acetic acid?
The IUPAC name of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetic acid (CID 658529) is 2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetic acid.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetic acid?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetic acid is O=C(O)CSCc1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetic acid?
The InChIKey is AVOKVWUHYIHZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2S2/c12-10(13)6-14-5-9-11-7-3-1-2-4-8(7)15-9/h1-4H,5-6H2,(H,12,13).
What are the key properties of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetic acid?
2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetic acid has a molecular weight of 239.32 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetic acid is sourced from PubChem (CID 658529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).