3-chloro-4-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]benzoic acid

C12H10ClN3O2S — CID 65270688

IUPAC3-chloro-4-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2nc(C3CC3)ns2)c(Cl)c1
InChIInChI=1S/C12H10ClN3O2S/c13-8-5-7(11(17)18)3-4-9(8)14-12-15-10(16-19-12)6-1-2-6/h3-6H,1-2H2,(H,17,18)(H,14,15,16)
InChIKeySDOWYPCAUVIDCE-UHFFFAOYSA-N
MW295.75 g/mol
LogP3.51
Rot. Bonds4

About 3-chloro-4-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]benzoic acid

3-chloro-4-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]benzoic acid (PubChem CID 65270688) has the molecular formula C12H10ClN3O2S and a molecular weight of 295.75 g/mol. Its IUPAC name is 3-chloro-4-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]benzoic acid
PubChem CID65270688
Molecular FormulaC12H10ClN3O2S
Molecular Weight295.75 g/mol
Exact Mass295.02
IUPAC Name3-chloro-4-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2nc(C3CC3)ns2)c(Cl)c1
InChIInChI=1S/C12H10ClN3O2S/c13-8-5-7(11(17)18)3-4-9(8)14-12-15-10(16-19-12)6-1-2-6/h3-6H,1-2H2,(H,17,18)(H,14,15,16)
InChIKeySDOWYPCAUVIDCE-UHFFFAOYSA-N
XLogP3.51
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.75
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-bromo-4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]benzoic acid
CID 65268301
3-chloro-4-(cyclopropylsulfonylamino)benzoic acid
CID 64552202
3-chloro-4-[(5-chloro-2-methoxypyrimidin-4-yl)amino]benzoic acid
CID 80757990
3-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]-4-nitrobenzoic acid
CID 107078084
3-chloro-4-(oxolan-2-ylmethylamino)benzoic acid
CID 63087283
3-chloro-4-[(2,2-dimethylcyclopentyl)amino]benzoic acid
CID 79872961
[4-[[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]methyl]phenyl]-piperidin-1-ylmethanone
CID 127417891
3-cyclopropyl-4-hydrazinylbenzoic acid;hydrochloride
CID 70240668
4-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]cyclohexane-1-carboxylic acid
CID 65272703
3-chloro-4-[(4-cyanopyrimidin-2-yl)amino]benzoic acid
CID 107542995
3-chloro-4-[(4-methoxy-6-methylpyrimidin-2-yl)amino]benzoic acid
CID 115973066
3-chloro-4-[(1-methylpiperidin-2-yl)methylamino]benzoic acid
CID 55181036

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]benzoic acid?
The IUPAC name of 3-chloro-4-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]benzoic acid (CID 65270688) is 3-chloro-4-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]benzoic acid.
What is the SMILES notation for 3-chloro-4-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]benzoic acid?
The canonical SMILES for 3-chloro-4-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]benzoic acid is O=C(O)c1ccc(Nc2nc(C3CC3)ns2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]benzoic acid?
The InChIKey is SDOWYPCAUVIDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O2S/c13-8-5-7(11(17)18)3-4-9(8)14-12-15-10(16-19-12)6-1-2-6/h3-6H,1-2H2,(H,17,18)(H,14,15,16).
What are the key properties of 3-chloro-4-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]benzoic acid?
3-chloro-4-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]benzoic acid has a molecular weight of 295.75 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]benzoic acid is sourced from PubChem (CID 65270688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).