3-[2-[[2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carbonyl]amino]ethyl]benzoic acid

C18H22N2O3S — CID 120535501

IUPAC3-[2-[[2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carbonyl]amino]ethyl]benzoic acid
SMILESCc1nc(CC(C)C)c(C(=O)NCCc2cccc(C(=O)O)c2)s1
InChIInChI=1S/C18H22N2O3S/c1-11(2)9-15-16(24-12(3)20-15)17(21)19-8-7-13-5-4-6-14(10-13)18(22)23/h4-6,10-11H,7-9H2,1-3H3,(H,19,21)(H,22,23)
InChIKeyOHMCHRQSJLOHBY-UHFFFAOYSA-N
MW346.45 g/mol
LogP3.32
Rot. Bonds7

About 3-[2-[[2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carbonyl]amino]ethyl]benzoic acid

3-[2-[[2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carbonyl]amino]ethyl]benzoic acid (PubChem CID 120535501) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is 3-[2-[[2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[[2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carbonyl]amino]ethyl]benzoic acid
PubChem CID120535501
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name3-[2-[[2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carbonyl]amino]ethyl]benzoic acid
SMILESCc1nc(CC(C)C)c(C(=O)NCCc2cccc(C(=O)O)c2)s1
InChIInChI=1S/C18H22N2O3S/c1-11(2)9-15-16(24-12(3)20-15)17(21)19-8-7-13-5-4-6-14(10-13)18(22)23/h4-6,10-11H,7-9H2,1-3H3,(H,19,21)(H,22,23)
InChIKeyOHMCHRQSJLOHBY-UHFFFAOYSA-N
XLogP3.32
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[2-[[2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carbonyl]amino]ethyl]benzoic acid with MolForge

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Related Compounds

3-[2-[(3-methylthiophene-2-carbonyl)amino]ethyl]benzoic acid
CID 63795456
4-ethyl-2-methyl-N-(2-phenylethyl)-1,3-thiazole-5-carboxamide
CID 155970335
3-(2-benzamidoethyl)benzoic acid;ethane
CID 91475554
3-[2-[(2-amino-1,3-thiazole-4-carbonyl)amino]ethyl]benzoic acid
CID 63793372
3-[2-(thiophene-2-carbonylamino)ethyl]benzoic acid
CID 55235306
3-[2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]ethyl]benzoic acid
CID 63793346
2-methyl-N-(2-phenylethyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 90881118
3-[2-[(4-methylthiophene-3-carbonyl)amino]ethyl]benzoic acid
CID 75356313
3-[2-[(2,2-difluoroacetyl)amino]ethyl]benzoic acid
CID 103513300
3-[2-[di(propan-2-yl)carbamoylamino]ethyl]benzoic acid
CID 166290393
3-[2-(propan-2-yloxycarbonylamino)ethyl]benzoic acid
CID 63795289
3-[2-[(2-amino-3-methylbutanoyl)amino]ethyl]benzoic acid
CID 63794615

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 3-[2-[[2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carbonyl]amino]ethyl]benzoic acid (CID 120535501) is 3-[2-[[2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 3-[2-[[2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 3-[2-[[2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carbonyl]amino]ethyl]benzoic acid is Cc1nc(CC(C)C)c(C(=O)NCCc2cccc(C(=O)O)c2)s1.
What is the InChIKey of 3-[2-[[2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is OHMCHRQSJLOHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-11(2)9-15-16(24-12(3)20-15)17(21)19-8-7-13-5-4-6-14(10-13)18(22)23/h4-6,10-11H,7-9H2,1-3H3,(H,19,21)(H,22,23).
What are the key properties of 3-[2-[[2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carbonyl]amino]ethyl]benzoic acid?
3-[2-[[2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 346.45 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 120535501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).