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

C9H6ClN3O2S — CID 65270142

IUPAC2-chloro-4-(1,2,4-thiadiazol-5-ylamino)benzoic acid
SMILESO=C(O)c1ccc(Nc2ncns2)cc1Cl
InChIInChI=1S/C9H6ClN3O2S/c10-7-3-5(1-2-6(7)8(14)15)13-9-11-4-12-16-9/h1-4H,(H,14,15)(H,11,12,13)
InChIKeyKWGMHRCWUKQWQX-UHFFFAOYSA-N
MW255.69 g/mol
LogP2.63
Rot. Bonds3

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

2-chloro-4-(1,2,4-thiadiazol-5-ylamino)benzoic acid (PubChem CID 65270142) has the molecular formula C9H6ClN3O2S and a molecular weight of 255.69 g/mol. Its IUPAC name is 2-chloro-4-(1,2,4-thiadiazol-5-ylamino)benzoic acid.

Molecular Properties

Compound Name2-chloro-4-(1,2,4-thiadiazol-5-ylamino)benzoic acid
PubChem CID65270142
Molecular FormulaC9H6ClN3O2S
Molecular Weight255.69 g/mol
Exact Mass254.99
IUPAC Name2-chloro-4-(1,2,4-thiadiazol-5-ylamino)benzoic acid
SMILESO=C(O)c1ccc(Nc2ncns2)cc1Cl
InChIInChI=1S/C9H6ClN3O2S/c10-7-3-5(1-2-6(7)8(14)15)13-9-11-4-12-16-9/h1-4H,(H,14,15)(H,11,12,13)
InChIKeyKWGMHRCWUKQWQX-UHFFFAOYSA-N
XLogP2.63
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.69
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-fluoro-4-(1,2,4-thiadiazol-5-ylamino)benzoic acid
CID 107793344
2-chloro-4-[(6-methylpyrimidin-4-yl)amino]benzoic acid
CID 61399214
5-(4-carbamoyl-3-chloroanilino)-2-chlorobenzoic acid
CID 62945822
4-(3-bromo-4-carbamoylanilino)-2-chlorobenzoic acid
CID 107275398
2-chloro-4-[(1-methyltetrazol-5-yl)amino]benzoic acid
CID 63152537
2-chloro-4-[4-(trifluoromethyl)anilino]benzoic acid
CID 63499316
5-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]-2-chlorobenzoic acid
CID 65272769
2-(3,4-dichloroanilino)-1,3-thiazole-5-carboxylic acid
CID 80572321
2-chloro-4-(methanethioylamino)benzoic acid
CID 177332545
2-chloro-4-(prop-2-enylamino)benzoic acid
CID 62945583
2-chloro-4-[(1,3-dimethylpyrazol-4-yl)amino]benzoic acid
CID 102807400
2-chloro-5-[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]benzoic acid
CID 65272830

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(1,2,4-thiadiazol-5-ylamino)benzoic acid?
The IUPAC name of 2-chloro-4-(1,2,4-thiadiazol-5-ylamino)benzoic acid (CID 65270142) is 2-chloro-4-(1,2,4-thiadiazol-5-ylamino)benzoic acid.
What is the SMILES notation for 2-chloro-4-(1,2,4-thiadiazol-5-ylamino)benzoic acid?
The canonical SMILES for 2-chloro-4-(1,2,4-thiadiazol-5-ylamino)benzoic acid is O=C(O)c1ccc(Nc2ncns2)cc1Cl.
What is the InChIKey of 2-chloro-4-(1,2,4-thiadiazol-5-ylamino)benzoic acid?
The InChIKey is KWGMHRCWUKQWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClN3O2S/c10-7-3-5(1-2-6(7)8(14)15)13-9-11-4-12-16-9/h1-4H,(H,14,15)(H,11,12,13).
What are the key properties of 2-chloro-4-(1,2,4-thiadiazol-5-ylamino)benzoic acid?
2-chloro-4-(1,2,4-thiadiazol-5-ylamino)benzoic acid has a molecular weight of 255.69 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(1,2,4-thiadiazol-5-ylamino)benzoic acid is sourced from PubChem (CID 65270142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).