5-chloro-2-oxo-3H-1,3-benzothiazole-7-carboxylic acid

C8H4ClNO3S — CID 84692997

IUPAC5-chloro-2-oxo-3H-1,3-benzothiazole-7-carboxylic acid
SMILESO=C(O)c1cc(Cl)cc2[nH]c(=O)sc12
InChIInChI=1S/C8H4ClNO3S/c9-3-1-4(7(11)12)6-5(2-3)10-8(13)14-6/h1-2H,(H,10,13)(H,11,12)
InChIKeyVDVMWSYOJFUBPS-UHFFFAOYSA-N
MW229.64 g/mol
LogP1.94
Rot. Bonds1

About 5-chloro-2-oxo-3H-1,3-benzothiazole-7-carboxylic acid

5-chloro-2-oxo-3H-1,3-benzothiazole-7-carboxylic acid (PubChem CID 84692997) has the molecular formula C8H4ClNO3S and a molecular weight of 229.64 g/mol. Its IUPAC name is 5-chloro-2-oxo-3H-1,3-benzothiazole-7-carboxylic acid.

Molecular Properties

Compound Name5-chloro-2-oxo-3H-1,3-benzothiazole-7-carboxylic acid
PubChem CID84692997
Molecular FormulaC8H4ClNO3S
Molecular Weight229.64 g/mol
Exact Mass228.96
IUPAC Name5-chloro-2-oxo-3H-1,3-benzothiazole-7-carboxylic acid
SMILESO=C(O)c1cc(Cl)cc2[nH]c(=O)sc12
InChIInChI=1S/C8H4ClNO3S/c9-3-1-4(7(11)12)6-5(2-3)10-8(13)14-6/h1-2H,(H,10,13)(H,11,12)
InChIKeyVDVMWSYOJFUBPS-UHFFFAOYSA-N
XLogP1.94
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.64
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-oxo-3H-1,3-benzothiazole-7-carboxylic acid?
The IUPAC name of 5-chloro-2-oxo-3H-1,3-benzothiazole-7-carboxylic acid (CID 84692997) is 5-chloro-2-oxo-3H-1,3-benzothiazole-7-carboxylic acid.
What is the SMILES notation for 5-chloro-2-oxo-3H-1,3-benzothiazole-7-carboxylic acid?
The canonical SMILES for 5-chloro-2-oxo-3H-1,3-benzothiazole-7-carboxylic acid is O=C(O)c1cc(Cl)cc2[nH]c(=O)sc12.
What is the InChIKey of 5-chloro-2-oxo-3H-1,3-benzothiazole-7-carboxylic acid?
The InChIKey is VDVMWSYOJFUBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClNO3S/c9-3-1-4(7(11)12)6-5(2-3)10-8(13)14-6/h1-2H,(H,10,13)(H,11,12).
What are the key properties of 5-chloro-2-oxo-3H-1,3-benzothiazole-7-carboxylic acid?
5-chloro-2-oxo-3H-1,3-benzothiazole-7-carboxylic acid has a molecular weight of 229.64 g/mol, XLogP of 1.94, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-oxo-3H-1,3-benzothiazole-7-carboxylic acid is sourced from PubChem (CID 84692997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).