4-[[(5-propan-2-yl-1,3-thiazol-2-yl)amino]methyl]benzoic acid

C14H16N2O2S — CID 122048296

IUPAC4-[[(5-propan-2-yl-1,3-thiazol-2-yl)amino]methyl]benzoic acid
SMILESCC(C)c1cnc(NCc2ccc(C(=O)O)cc2)s1
InChIInChI=1S/C14H16N2O2S/c1-9(2)12-8-16-14(19-12)15-7-10-3-5-11(6-4-10)13(17)18/h3-6,8-9H,7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyILKPYJXXAOSEJN-UHFFFAOYSA-N
MW276.36 g/mol
LogP3.58
Rot. Bonds5

About 4-[[(5-propan-2-yl-1,3-thiazol-2-yl)amino]methyl]benzoic acid

4-[[(5-propan-2-yl-1,3-thiazol-2-yl)amino]methyl]benzoic acid (PubChem CID 122048296) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 4-[[(5-propan-2-yl-1,3-thiazol-2-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(5-propan-2-yl-1,3-thiazol-2-yl)amino]methyl]benzoic acid
PubChem CID122048296
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name4-[[(5-propan-2-yl-1,3-thiazol-2-yl)amino]methyl]benzoic acid
SMILESCC(C)c1cnc(NCc2ccc(C(=O)O)cc2)s1
InChIInChI=1S/C14H16N2O2S/c1-9(2)12-8-16-14(19-12)15-7-10-3-5-11(6-4-10)13(17)18/h3-6,8-9H,7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyILKPYJXXAOSEJN-UHFFFAOYSA-N
XLogP3.58
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(5-propan-2-yl-1,3-thiazol-2-yl)carbamoyl]benzoic acid
CID 87952464
4-(hydroxymethyl)-N-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide
CID 22170724
3-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]propanoic acid
CID 122048185
4-[[(5-methylpyrimidin-2-yl)amino]methyl]benzoic acid
CID 55163403
4-[[(6-propan-2-ylpyrimidin-4-yl)amino]methyl]benzoic acid
CID 61240544
(2R)-3-phenyl-2-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]propanoic acid
CID 122050622
(2S)-3-phenyl-2-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]propanoic acid
CID 122049518
4-ethoxy-N-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide
CID 22170489
methyl 4-[(5-propan-2-yl-1,3-thiazol-2-yl)carbamoyl]benzoate
CID 22170458
4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzoic acid
CID 124594633
1-[(3,4-difluorophenyl)methyl]-3-(5-propan-2-yl-1,3-thiazol-2-yl)urea
CID 22559493
4-methylsulfanyl-N-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide
CID 22170516

Frequently Asked Questions

What is the IUPAC name of 4-[[(5-propan-2-yl-1,3-thiazol-2-yl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[(5-propan-2-yl-1,3-thiazol-2-yl)amino]methyl]benzoic acid (CID 122048296) is 4-[[(5-propan-2-yl-1,3-thiazol-2-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(5-propan-2-yl-1,3-thiazol-2-yl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(5-propan-2-yl-1,3-thiazol-2-yl)amino]methyl]benzoic acid is CC(C)c1cnc(NCc2ccc(C(=O)O)cc2)s1.
What is the InChIKey of 4-[[(5-propan-2-yl-1,3-thiazol-2-yl)amino]methyl]benzoic acid?
The InChIKey is ILKPYJXXAOSEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-9(2)12-8-16-14(19-12)15-7-10-3-5-11(6-4-10)13(17)18/h3-6,8-9H,7H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 4-[[(5-propan-2-yl-1,3-thiazol-2-yl)amino]methyl]benzoic acid?
4-[[(5-propan-2-yl-1,3-thiazol-2-yl)amino]methyl]benzoic acid has a molecular weight of 276.36 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-propan-2-yl-1,3-thiazol-2-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 122048296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).