2-chloro-4-(1,2,5-thiadiazol-3-yl)benzoic acid

C9H5ClN2O2S — CID 166318533

IUPAC2-chloro-4-(1,2,5-thiadiazol-3-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2cnsn2)cc1Cl
InChIInChI=1S/C9H5ClN2O2S/c10-7-3-5(8-4-11-15-12-8)1-2-6(7)9(13)14/h1-4H,(H,13,14)
InChIKeyJFCHYWWHIUDOOY-UHFFFAOYSA-N
MW240.67 g/mol
LogP2.56
Rot. Bonds2

About 2-chloro-4-(1,2,5-thiadiazol-3-yl)benzoic acid

2-chloro-4-(1,2,5-thiadiazol-3-yl)benzoic acid (PubChem CID 166318533) has the molecular formula C9H5ClN2O2S and a molecular weight of 240.67 g/mol. Its IUPAC name is 2-chloro-4-(1,2,5-thiadiazol-3-yl)benzoic acid.

Molecular Properties

Compound Name2-chloro-4-(1,2,5-thiadiazol-3-yl)benzoic acid
PubChem CID166318533
Molecular FormulaC9H5ClN2O2S
Molecular Weight240.67 g/mol
Exact Mass239.98
IUPAC Name2-chloro-4-(1,2,5-thiadiazol-3-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2cnsn2)cc1Cl
InChIInChI=1S/C9H5ClN2O2S/c10-7-3-5(8-4-11-15-12-8)1-2-6(7)9(13)14/h1-4H,(H,13,14)
InChIKeyJFCHYWWHIUDOOY-UHFFFAOYSA-N
XLogP2.56
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.67
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4-(1-methylpyrazol-3-yl)benzoic acid
CID 10889933
2-chloro-4-phenylbenzoic acid
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2-chloro-4-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzoic acid
CID 118577090
2-chloro-4-(2,5-dichlorophenyl)benzoic acid
CID 53227705
2-chloro-4-(3-chloro-2-pyridinyl)benzoic acid
CID 68944876
2-chloro-4-(4-methylthiophen-2-yl)benzoic acid
CID 53445529
2-chloro-4-(3-methylthiophen-2-yl)benzoic acid
CID 53445525
2-chloro-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]benzoic acid
CID 68945828
CID 166085292
CID 166085292
4-(3,4-dichlorophenyl)pyridine-3-carboxylic acid
CID 14182189
2-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)benzoic acid
CID 53225038

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(1,2,5-thiadiazol-3-yl)benzoic acid?
The IUPAC name of 2-chloro-4-(1,2,5-thiadiazol-3-yl)benzoic acid (CID 166318533) is 2-chloro-4-(1,2,5-thiadiazol-3-yl)benzoic acid.
What is the SMILES notation for 2-chloro-4-(1,2,5-thiadiazol-3-yl)benzoic acid?
The canonical SMILES for 2-chloro-4-(1,2,5-thiadiazol-3-yl)benzoic acid is O=C(O)c1ccc(-c2cnsn2)cc1Cl.
What is the InChIKey of 2-chloro-4-(1,2,5-thiadiazol-3-yl)benzoic acid?
The InChIKey is JFCHYWWHIUDOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClN2O2S/c10-7-3-5(8-4-11-15-12-8)1-2-6(7)9(13)14/h1-4H,(H,13,14).
What are the key properties of 2-chloro-4-(1,2,5-thiadiazol-3-yl)benzoic acid?
2-chloro-4-(1,2,5-thiadiazol-3-yl)benzoic acid has a molecular weight of 240.67 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(1,2,5-thiadiazol-3-yl)benzoic acid is sourced from PubChem (CID 166318533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).