3-[3-[(2,5-dimethyl-1,3-thiazole-4-carbonyl)amino]phenyl]propanoic acid

C15H16N2O3S — CID 120538137

IUPAC3-[3-[(2,5-dimethyl-1,3-thiazole-4-carbonyl)amino]phenyl]propanoic acid
SMILESCc1nc(C(=O)Nc2cccc(CCC(=O)O)c2)c(C)s1
InChIInChI=1S/C15H16N2O3S/c1-9-14(16-10(2)21-9)15(20)17-12-5-3-4-11(8-12)6-7-13(18)19/h3-5,8H,6-7H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyAFMGTWGKZVEHRV-UHFFFAOYSA-N
MW304.37 g/mol
LogP3.03
Rot. Bonds5

About 3-[3-[(2,5-dimethyl-1,3-thiazole-4-carbonyl)amino]phenyl]propanoic acid

3-[3-[(2,5-dimethyl-1,3-thiazole-4-carbonyl)amino]phenyl]propanoic acid (PubChem CID 120538137) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is 3-[3-[(2,5-dimethyl-1,3-thiazole-4-carbonyl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[(2,5-dimethyl-1,3-thiazole-4-carbonyl)amino]phenyl]propanoic acid
PubChem CID120538137
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Name3-[3-[(2,5-dimethyl-1,3-thiazole-4-carbonyl)amino]phenyl]propanoic acid
SMILESCc1nc(C(=O)Nc2cccc(CCC(=O)O)c2)c(C)s1
InChIInChI=1S/C15H16N2O3S/c1-9-14(16-10(2)21-9)15(20)17-12-5-3-4-11(8-12)6-7-13(18)19/h3-5,8H,6-7H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyAFMGTWGKZVEHRV-UHFFFAOYSA-N
XLogP3.03
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-[(5-methyl-1,2-oxazole-4-carbonyl)amino]phenyl]propanoic acid
CID 115339293
N-benzyl-2,5-dimethyl-1,3-thiazole-4-carboxamide
CID 110465518
3-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]propanoic acid
CID 115339330
3-[3-(propan-2-yloxycarbonylamino)phenyl]propanoic acid
CID 113290372
3-[3-[(2-phenylacetyl)amino]phenyl]propanoic acid
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3-[3-[(5-iodothiophene-3-carbonyl)amino]phenyl]propanoic acid
CID 115339180
3-[3-[(6-oxo-1H-pyrazine-3-carbonyl)amino]phenyl]propanoic acid
CID 115339246
3-[3-[(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)amino]phenyl]propanoic acid
CID 120538133
3-[3-[[2-(propan-2-ylamino)acetyl]amino]phenyl]propanoic acid
CID 115339893
3-[3-[(2,4,6-trimethyl-3-pyridinyl)carbamoylamino]phenyl]propanoic acid
CID 122093877
3-[3-(tert-butylcarbamoylamino)phenyl]propanoic acid
CID 115339448
3-[3-(pentanoylamino)phenyl]propanoic acid
CID 28759634

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2,5-dimethyl-1,3-thiazole-4-carbonyl)amino]phenyl]propanoic acid?
The IUPAC name of 3-[3-[(2,5-dimethyl-1,3-thiazole-4-carbonyl)amino]phenyl]propanoic acid (CID 120538137) is 3-[3-[(2,5-dimethyl-1,3-thiazole-4-carbonyl)amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[(2,5-dimethyl-1,3-thiazole-4-carbonyl)amino]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[(2,5-dimethyl-1,3-thiazole-4-carbonyl)amino]phenyl]propanoic acid is Cc1nc(C(=O)Nc2cccc(CCC(=O)O)c2)c(C)s1.
What is the InChIKey of 3-[3-[(2,5-dimethyl-1,3-thiazole-4-carbonyl)amino]phenyl]propanoic acid?
The InChIKey is AFMGTWGKZVEHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-9-14(16-10(2)21-9)15(20)17-12-5-3-4-11(8-12)6-7-13(18)19/h3-5,8H,6-7H2,1-2H3,(H,17,20)(H,18,19).
What are the key properties of 3-[3-[(2,5-dimethyl-1,3-thiazole-4-carbonyl)amino]phenyl]propanoic acid?
3-[3-[(2,5-dimethyl-1,3-thiazole-4-carbonyl)amino]phenyl]propanoic acid has a molecular weight of 304.37 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2,5-dimethyl-1,3-thiazole-4-carbonyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 120538137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).