5-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]-2-chlorobenzoic acid

C13H14ClN3O2S — CID 65272769

IUPAC5-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]-2-chlorobenzoic acid
SMILESCC(C)(C)c1nsc(Nc2ccc(Cl)c(C(=O)O)c2)n1
InChIInChI=1S/C13H14ClN3O2S/c1-13(2,3)11-16-12(20-17-11)15-7-4-5-9(14)8(6-7)10(18)19/h4-6H,1-3H3,(H,18,19)(H,15,16,17)
InChIKeyBAXOZEXYBCJRPJ-UHFFFAOYSA-N
MW311.79 g/mol
LogP3.93
Rot. Bonds3

About 5-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]-2-chlorobenzoic acid

5-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]-2-chlorobenzoic acid (PubChem CID 65272769) has the molecular formula C13H14ClN3O2S and a molecular weight of 311.79 g/mol. Its IUPAC name is 5-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]-2-chlorobenzoic acid
PubChem CID65272769
Molecular FormulaC13H14ClN3O2S
Molecular Weight311.79 g/mol
Exact Mass311.05
IUPAC Name5-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]-2-chlorobenzoic acid
SMILESCC(C)(C)c1nsc(Nc2ccc(Cl)c(C(=O)O)c2)n1
InChIInChI=1S/C13H14ClN3O2S/c1-13(2,3)11-16-12(20-17-11)15-7-4-5-9(14)8(6-7)10(18)19/h4-6H,1-3H3,(H,18,19)(H,15,16,17)
InChIKeyBAXOZEXYBCJRPJ-UHFFFAOYSA-N
XLogP3.93
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.79
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-5-[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]benzoic acid
CID 65272830
2-chloro-4-(1,2,4-thiadiazol-5-ylamino)benzoic acid
CID 65270142
5-(4-carbamoyl-3-chloroanilino)-2-chlorobenzoic acid
CID 62945822
2-chloro-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]benzoic acid
CID 60862551
4-[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]-2-methoxybenzoic acid
CID 107208965
2-chloro-5-[(4-methoxy-6-methylpyrimidin-2-yl)amino]benzoic acid
CID 115972944
2-chloro-5-[(6-methoxy-2-methylpyrimidin-4-yl)amino]benzoic acid
CID 66331229
2-chloro-5-(phthalazin-1-ylamino)benzoic acid
CID 60860552
5-(2-tert-butylpyrimidin-4-yl)-2-chlorobenzoic acid
CID 54775382
2-chloro-5-[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]benzoic acid
CID 60860716
2-chloro-5-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]benzoic acid
CID 136958542
2-chloro-5-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]benzoic acid
CID 66333309

Frequently Asked Questions

What is the IUPAC name of 5-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]-2-chlorobenzoic acid?
The IUPAC name of 5-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]-2-chlorobenzoic acid (CID 65272769) is 5-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]-2-chlorobenzoic acid.
What is the SMILES notation for 5-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]-2-chlorobenzoic acid?
The canonical SMILES for 5-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]-2-chlorobenzoic acid is CC(C)(C)c1nsc(Nc2ccc(Cl)c(C(=O)O)c2)n1.
What is the InChIKey of 5-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]-2-chlorobenzoic acid?
The InChIKey is BAXOZEXYBCJRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2S/c1-13(2,3)11-16-12(20-17-11)15-7-4-5-9(14)8(6-7)10(18)19/h4-6H,1-3H3,(H,18,19)(H,15,16,17).
What are the key properties of 5-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]-2-chlorobenzoic acid?
5-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]-2-chlorobenzoic acid has a molecular weight of 311.79 g/mol, XLogP of 3.93, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]-2-chlorobenzoic acid is sourced from PubChem (CID 65272769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).