2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl-prop-2-ynylamino]acetic acid

C16H16N2O2S — CID 79270004

IUPAC2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)Cc1csc(-c2ccc(C)cc2)n1
InChIInChI=1S/C16H16N2O2S/c1-3-8-18(10-15(19)20)9-14-11-21-16(17-14)13-6-4-12(2)5-7-13/h1,4-7,11H,8-10H2,2H3,(H,19,20)
InChIKeyLAODSSOOQRHCEI-UHFFFAOYSA-N
MW300.38 g/mol
LogP2.64
Rot. Bonds6

About 2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl-prop-2-ynylamino]acetic acid

2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl-prop-2-ynylamino]acetic acid (PubChem CID 79270004) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is 2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl-prop-2-ynylamino]acetic acid
PubChem CID79270004
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Name2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)Cc1csc(-c2ccc(C)cc2)n1
InChIInChI=1S/C16H16N2O2S/c1-3-8-18(10-15(19)20)9-14-11-21-16(17-14)13-6-4-12(2)5-7-13/h1,4-7,11H,8-10H2,2H3,(H,19,20)
InChIKeyLAODSSOOQRHCEI-UHFFFAOYSA-N
XLogP2.64
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[methyl-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]amino]acetic acid
CID 43442512
2-[methyl-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]amino]propanoic acid
CID 62637791
2-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl-propylamino]acetic acid
CID 61007401
2-[prop-2-ynyl-[2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetyl]amino]acetic acid
CID 79271382
2-[methyl-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl]amino]acetic acid
CID 119905952
N-tert-butyl-2-[methyl-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]amino]acetamide
CID 8767147
2-[2-[4-[[benzyl(methyl)amino]methyl]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 39159753
2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetic acid;hydrochloride
CID 18593828
N-benzyl-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-N-phenylacetamide
CID 18209419
2-[1,2-oxazol-5-ylmethyl(prop-2-ynyl)amino]acetic acid
CID 79274415
2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl-prop-2-ynylamino]acetic acid
CID 79269993
N-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]-2-phenylacetamide
CID 6467576

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl-prop-2-ynylamino]acetic acid (CID 79270004) is 2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)Cc1csc(-c2ccc(C)cc2)n1.
What is the InChIKey of 2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl-prop-2-ynylamino]acetic acid?
The InChIKey is LAODSSOOQRHCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-3-8-18(10-15(19)20)9-14-11-21-16(17-14)13-6-4-12(2)5-7-13/h1,4-7,11H,8-10H2,2H3,(H,19,20).
What are the key properties of 2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl-prop-2-ynylamino]acetic acid?
2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl-prop-2-ynylamino]acetic acid has a molecular weight of 300.38 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79270004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).