2-(5-chloro-2H-1,3-benzothiazol-3-yl)acetic acid

C9H8ClNO2S — CID 91106372

IUPAC2-(5-chloro-2H-1,3-benzothiazol-3-yl)acetic acid
SMILESO=C(O)CN1CSc2ccc(Cl)cc21
InChIInChI=1S/C9H8ClNO2S/c10-6-1-2-8-7(3-6)11(5-14-8)4-9(12)13/h1-3H,4-5H2,(H,12,13)
InChIKeySWRHEMFQHIVWDO-UHFFFAOYSA-N
MW229.69 g/mol
LogP2.29
Rot. Bonds2

About 2-(5-chloro-2H-1,3-benzothiazol-3-yl)acetic acid

2-(5-chloro-2H-1,3-benzothiazol-3-yl)acetic acid (PubChem CID 91106372) has the molecular formula C9H8ClNO2S and a molecular weight of 229.69 g/mol. Its IUPAC name is 2-(5-chloro-2H-1,3-benzothiazol-3-yl)acetic acid.

Molecular Properties

Compound Name2-(5-chloro-2H-1,3-benzothiazol-3-yl)acetic acid
PubChem CID91106372
Molecular FormulaC9H8ClNO2S
Molecular Weight229.69 g/mol
Exact Mass229.00
IUPAC Name2-(5-chloro-2H-1,3-benzothiazol-3-yl)acetic acid
SMILESO=C(O)CN1CSc2ccc(Cl)cc21
InChIInChI=1S/C9H8ClNO2S/c10-6-1-2-8-7(3-6)11(5-14-8)4-9(12)13/h1-3H,4-5H2,(H,12,13)
InChIKeySWRHEMFQHIVWDO-UHFFFAOYSA-N
XLogP2.29
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.69
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2H-1,3-benzothiazol-3-yl)acetic acid?
The IUPAC name of 2-(5-chloro-2H-1,3-benzothiazol-3-yl)acetic acid (CID 91106372) is 2-(5-chloro-2H-1,3-benzothiazol-3-yl)acetic acid.
What is the SMILES notation for 2-(5-chloro-2H-1,3-benzothiazol-3-yl)acetic acid?
The canonical SMILES for 2-(5-chloro-2H-1,3-benzothiazol-3-yl)acetic acid is O=C(O)CN1CSc2ccc(Cl)cc21.
What is the InChIKey of 2-(5-chloro-2H-1,3-benzothiazol-3-yl)acetic acid?
The InChIKey is SWRHEMFQHIVWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO2S/c10-6-1-2-8-7(3-6)11(5-14-8)4-9(12)13/h1-3H,4-5H2,(H,12,13).
What are the key properties of 2-(5-chloro-2H-1,3-benzothiazol-3-yl)acetic acid?
2-(5-chloro-2H-1,3-benzothiazol-3-yl)acetic acid has a molecular weight of 229.69 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2H-1,3-benzothiazol-3-yl)acetic acid is sourced from PubChem (CID 91106372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).