2-[4-[[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]methyl]phenyl]propanoic acid

C14H16N2O3S — CID 106382338

IUPAC2-[4-[[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CNCc2csc(=O)[nH]2)cc1
InChIInChI=1S/C14H16N2O3S/c1-9(13(17)18)11-4-2-10(3-5-11)6-15-7-12-8-20-14(19)16-12/h2-5,8-9,15H,6-7H2,1H3,(H,16,19)(H,17,18)
InChIKeyCQAKLOMWLZBBLD-UHFFFAOYSA-N
MW292.36 g/mol
LogP1.91
Rot. Bonds6

About 2-[4-[[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]methyl]phenyl]propanoic acid

2-[4-[[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]methyl]phenyl]propanoic acid (PubChem CID 106382338) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 2-[4-[[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]methyl]phenyl]propanoic acid
PubChem CID106382338
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name2-[4-[[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CNCc2csc(=O)[nH]2)cc1
InChIInChI=1S/C14H16N2O3S/c1-9(13(17)18)11-4-2-10(3-5-11)6-15-7-12-8-20-14(19)16-12/h2-5,8-9,15H,6-7H2,1H3,(H,16,19)(H,17,18)
InChIKeyCQAKLOMWLZBBLD-UHFFFAOYSA-N
XLogP1.91
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]methyl]phenyl]acetamide
CID 106379644
2-[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]propanoic acid
CID 103234637
2-[4-[[(4-bromophenyl)methylamino]methyl]phenyl]propanoic acid
CID 103234963
2-[4-[(prop-2-ynylamino)methyl]phenyl]propanoic acid
CID 103230587
2-[4-[[(5-chlorothiophen-2-yl)methylamino]methyl]phenyl]propanoic acid
CID 103254652
2-[4-[(2-ethylbutylamino)methyl]phenyl]propanoic acid
CID 103267076
2-[4-[(3-hydroxypropylamino)methyl]phenyl]propanoic acid
CID 103238223
N-methyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]-N-propan-2-ylacetamide
CID 106380942
3-methyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-2-phenylpentanamide
CID 122133474
4-[[3-(4-aminophenyl)butylamino]methyl]-3H-1,3-thiazol-2-one
CID 106381770
2-[4-[(3,3,3-trifluoropropylamino)methyl]phenyl]propanoic acid
CID 103250367
2-[4-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]phenyl]propanoic acid
CID 114093868

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]methyl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]methyl]phenyl]propanoic acid (CID 106382338) is 2-[4-[[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]methyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]methyl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]methyl]phenyl]propanoic acid is CC(C(=O)O)c1ccc(CNCc2csc(=O)[nH]2)cc1.
What is the InChIKey of 2-[4-[[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]methyl]phenyl]propanoic acid?
The InChIKey is CQAKLOMWLZBBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-9(13(17)18)11-4-2-10(3-5-11)6-15-7-12-8-20-14(19)16-12/h2-5,8-9,15H,6-7H2,1H3,(H,16,19)(H,17,18).
What are the key properties of 2-[4-[[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]methyl]phenyl]propanoic acid?
2-[4-[[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]methyl]phenyl]propanoic acid has a molecular weight of 292.36 g/mol, XLogP of 1.91, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]methyl]phenyl]propanoic acid is sourced from PubChem (CID 106382338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).