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

C9H6ClNO2S — CID 71743774

IUPAC2-(4-chloro-1,3-benzothiazol-2-yl)acetic acid
SMILESO=C(O)Cc1nc2c(Cl)cccc2s1
InChIInChI=1S/C9H6ClNO2S/c10-5-2-1-3-6-9(5)11-7(14-6)4-8(12)13/h1-3H,4H2,(H,12,13)
InChIKeyCTTBVJTVGYNSIB-UHFFFAOYSA-N
MW227.67 g/mol
LogP2.58
Rot. Bonds2

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

2-(4-chloro-1,3-benzothiazol-2-yl)acetic acid (PubChem CID 71743774) has the molecular formula C9H6ClNO2S and a molecular weight of 227.67 g/mol. Its IUPAC name is 2-(4-chloro-1,3-benzothiazol-2-yl)acetic acid.

Molecular Properties

Compound Name2-(4-chloro-1,3-benzothiazol-2-yl)acetic acid
PubChem CID71743774
Molecular FormulaC9H6ClNO2S
Molecular Weight227.67 g/mol
Exact Mass226.98
IUPAC Name2-(4-chloro-1,3-benzothiazol-2-yl)acetic acid
SMILESO=C(O)Cc1nc2c(Cl)cccc2s1
InChIInChI=1S/C9H6ClNO2S/c10-5-2-1-3-6-9(5)11-7(14-6)4-8(12)13/h1-3H,4H2,(H,12,13)
InChIKeyCTTBVJTVGYNSIB-UHFFFAOYSA-N
XLogP2.58
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.67
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-1,3-benzothiazole-2-carboxamide
CID 22283388
2-[4-[(4-chloro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid
CID 10250677
4-chloro-2-(dichloromethyl)-1,3-benzothiazole
CID 119088723
4-chloro-2-(piperidin-2-ylmethyl)-1,3-benzothiazole
CID 84640324
3-[(4-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluorobenzamide
CID 46237138
N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)acetamide
CID 7597144
N-(4-chloro-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 4563812
2-(8-chloro-2-methylquinolin-3-yl)acetic acid
CID 164563362
1-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)urea
CID 46193181
4-chloro-2-(4-phenylphenyl)-1,3-benzothiazole
CID 50850199
2-(1,3-benzothiazol-2-yl)-1-(2-chloro-6-fluorophenyl)ethanone
CID 43118449
N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)acetamide
CID 18586778

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-1,3-benzothiazol-2-yl)acetic acid?
The IUPAC name of 2-(4-chloro-1,3-benzothiazol-2-yl)acetic acid (CID 71743774) is 2-(4-chloro-1,3-benzothiazol-2-yl)acetic acid.
What is the SMILES notation for 2-(4-chloro-1,3-benzothiazol-2-yl)acetic acid?
The canonical SMILES for 2-(4-chloro-1,3-benzothiazol-2-yl)acetic acid is O=C(O)Cc1nc2c(Cl)cccc2s1.
What is the InChIKey of 2-(4-chloro-1,3-benzothiazol-2-yl)acetic acid?
The InChIKey is CTTBVJTVGYNSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO2S/c10-5-2-1-3-6-9(5)11-7(14-6)4-8(12)13/h1-3H,4H2,(H,12,13).
What are the key properties of 2-(4-chloro-1,3-benzothiazol-2-yl)acetic acid?
2-(4-chloro-1,3-benzothiazol-2-yl)acetic acid has a molecular weight of 227.67 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-1,3-benzothiazol-2-yl)acetic acid is sourced from PubChem (CID 71743774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).