4-chloro-1,3-benzothiazole-6-carboxylic acid

C8H4ClNO2S — CID 84679918

IUPAC4-chloro-1,3-benzothiazole-6-carboxylic acid
SMILESO=C(O)c1cc(Cl)c2ncsc2c1
InChIInChI=1S/C8H4ClNO2S/c9-5-1-4(8(11)12)2-6-7(5)10-3-13-6/h1-3H,(H,11,12)
InChIKeyLCTSXKDKYGVEAV-UHFFFAOYSA-N
MW213.65 g/mol
LogP2.65
Rot. Bonds1

About 4-chloro-1,3-benzothiazole-6-carboxylic acid

4-chloro-1,3-benzothiazole-6-carboxylic acid (PubChem CID 84679918) has the molecular formula C8H4ClNO2S and a molecular weight of 213.65 g/mol. Its IUPAC name is 4-chloro-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name4-chloro-1,3-benzothiazole-6-carboxylic acid
PubChem CID84679918
Molecular FormulaC8H4ClNO2S
Molecular Weight213.65 g/mol
Exact Mass212.97
IUPAC Name4-chloro-1,3-benzothiazole-6-carboxylic acid
SMILESO=C(O)c1cc(Cl)c2ncsc2c1
InChIInChI=1S/C8H4ClNO2S/c9-5-1-4(8(11)12)2-6-7(5)10-3-13-6/h1-3H,(H,11,12)
InChIKeyLCTSXKDKYGVEAV-UHFFFAOYSA-N
XLogP2.65
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.65
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-hydroxy-1,3-benzothiazole-6-carboxylic acid
CID 84665931
4-chloro-6-ethyl-1,3-benzothiazole;ethane
CID 154657873
6-fluoro-1,3-benzothiazole-4-carboxylic acid
CID 67467360
sodium 3,4,5-trichlorobenzoic acid
CID 155920302
3-amino-4-chloro-1,2-benzothiazole-6-carboxylic acid
CID 150403059
3,4-dibromo-5-chlorobenzoic acid
CID 81429193
benzene-1,3,5-tricarboxylic acid;europium
CID 172691407
3,5-dichloro-4-(pyrimidin-2-ylcarbamoylamino)benzoic acid
CID 82812211
benzene-1,3,5-tricarboxylic acid;europium;lanthanum
CID 174874160
3-bromo-4-chloro-N-(5-chloro-1,3-benzothiazol-4-yl)benzamide
CID 107999354
3,5-dichloro-4-(tribromomethylsulfonyl)benzoic acid
CID 22887809
3-amino-4-chloro-N-(5-chloro-1,3-benzothiazol-4-yl)benzamide
CID 43699875

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 4-chloro-1,3-benzothiazole-6-carboxylic acid (CID 84679918) is 4-chloro-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 4-chloro-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 4-chloro-1,3-benzothiazole-6-carboxylic acid is O=C(O)c1cc(Cl)c2ncsc2c1.
What is the InChIKey of 4-chloro-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is LCTSXKDKYGVEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClNO2S/c9-5-1-4(8(11)12)2-6-7(5)10-3-13-6/h1-3H,(H,11,12).
What are the key properties of 4-chloro-1,3-benzothiazole-6-carboxylic acid?
4-chloro-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 213.65 g/mol, XLogP of 2.65, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 84679918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).