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

C15H18N2O2S — CID 58256895

IUPAC4-[5-methyl-2-[methyl(propan-2-yl)amino]-1,3-thiazol-4-yl]benzoic acid
SMILESCc1sc(N(C)C(C)C)nc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C15H18N2O2S/c1-9(2)17(4)15-16-13(10(3)20-15)11-5-7-12(8-6-11)14(18)19/h5-9H,1-4H3,(H,18,19)
InChIKeyXIMDIKHMVTVUNL-UHFFFAOYSA-N
MW290.39 g/mol
LogP3.66
Rot. Bonds4

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

4-[5-methyl-2-[methyl(propan-2-yl)amino]-1,3-thiazol-4-yl]benzoic acid (PubChem CID 58256895) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is 4-[5-methyl-2-[methyl(propan-2-yl)amino]-1,3-thiazol-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-methyl-2-[methyl(propan-2-yl)amino]-1,3-thiazol-4-yl]benzoic acid
PubChem CID58256895
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name4-[5-methyl-2-[methyl(propan-2-yl)amino]-1,3-thiazol-4-yl]benzoic acid
SMILESCc1sc(N(C)C(C)C)nc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C15H18N2O2S/c1-9(2)17(4)15-16-13(10(3)20-15)11-5-7-12(8-6-11)14(18)19/h5-9H,1-4H3,(H,18,19)
InChIKeyXIMDIKHMVTVUNL-UHFFFAOYSA-N
XLogP3.66
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-propanoylamino]benzoic acid
CID 1313486
5-methyl-4-(4-methylphenyl)-1,3-thiazole-2-carboxylic acid
CID 79023710
4-[4-[methyl(propan-2-yl)amino]sulfanylphenyl]benzoic acid
CID 143120167
3-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-prop-2-ynylamino]propanoic acid
CID 95508816
2-[[4-[[benzyl-(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]methyl]benzoyl]amino]propanoic acid
CID 23823594
methyl 4-[[(5-methyl-4-phenyl-1,3-thiazol-2-yl)-propylamino]methyl]benzoate
CID 67146155
4-[[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]amino]benzoic acid
CID 780810
4-[5-(1-aminoethyl)-2-(methylamino)-1,3-thiazol-4-yl]benzoic acid
CID 82541821
2-(4-acetamidophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid
CID 70665292
4-[2-[(1S)-1-(dimethylamino)ethyl]-1,3-thiazol-4-yl]benzoic acid
CID 58256969
5-(4-fluorophenyl)-6-[methyl(propan-2-yl)amino]-[1,3]thiazolo[4,5-b]pyrazine-2-carboxylic acid
CID 70659766
ethane-1,1-diol;terephthalic acid
CID 68971815

Frequently Asked Questions

What is the IUPAC name of 4-[5-methyl-2-[methyl(propan-2-yl)amino]-1,3-thiazol-4-yl]benzoic acid?
The IUPAC name of 4-[5-methyl-2-[methyl(propan-2-yl)amino]-1,3-thiazol-4-yl]benzoic acid (CID 58256895) is 4-[5-methyl-2-[methyl(propan-2-yl)amino]-1,3-thiazol-4-yl]benzoic acid.
What is the SMILES notation for 4-[5-methyl-2-[methyl(propan-2-yl)amino]-1,3-thiazol-4-yl]benzoic acid?
The canonical SMILES for 4-[5-methyl-2-[methyl(propan-2-yl)amino]-1,3-thiazol-4-yl]benzoic acid is Cc1sc(N(C)C(C)C)nc1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[5-methyl-2-[methyl(propan-2-yl)amino]-1,3-thiazol-4-yl]benzoic acid?
The InChIKey is XIMDIKHMVTVUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-9(2)17(4)15-16-13(10(3)20-15)11-5-7-12(8-6-11)14(18)19/h5-9H,1-4H3,(H,18,19).
What are the key properties of 4-[5-methyl-2-[methyl(propan-2-yl)amino]-1,3-thiazol-4-yl]benzoic acid?
4-[5-methyl-2-[methyl(propan-2-yl)amino]-1,3-thiazol-4-yl]benzoic acid has a molecular weight of 290.39 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-methyl-2-[methyl(propan-2-yl)amino]-1,3-thiazol-4-yl]benzoic acid is sourced from PubChem (CID 58256895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).