4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]benzoic acid

C14H16N2O2S — CID 60650870

IUPAC4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]benzoic acid
SMILESCC(C)(C)c1csc(Nc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C14H16N2O2S/c1-14(2,3)11-8-19-13(16-11)15-10-6-4-9(5-7-10)12(17)18/h4-8H,1-3H3,(H,15,16)(H,17,18)
InChIKeyVSPOOAGTITWKED-UHFFFAOYSA-N
MW276.36 g/mol
LogP3.88
Rot. Bonds3

About 4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]benzoic acid

4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]benzoic acid (PubChem CID 60650870) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]benzoic acid
PubChem CID60650870
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]benzoic acid
SMILESCC(C)(C)c1csc(Nc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C14H16N2O2S/c1-14(2,3)11-8-19-13(16-11)15-10-6-4-9(5-7-10)12(17)18/h4-8H,1-3H3,(H,15,16)(H,17,18)
InChIKeyVSPOOAGTITWKED-UHFFFAOYSA-N
XLogP3.88
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]benzoic acid?
The IUPAC name of 4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]benzoic acid (CID 60650870) is 4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]benzoic acid.
What is the SMILES notation for 4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]benzoic acid?
The canonical SMILES for 4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]benzoic acid is CC(C)(C)c1csc(Nc2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]benzoic acid?
The InChIKey is VSPOOAGTITWKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-14(2,3)11-8-19-13(16-11)15-10-6-4-9(5-7-10)12(17)18/h4-8H,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]benzoic acid?
4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]benzoic acid has a molecular weight of 276.36 g/mol, XLogP of 3.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]benzoic acid is sourced from PubChem (CID 60650870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).