2-[prop-2-enyl-[(2-propyl-1,3-thiazol-4-yl)methyl]amino]acetic acid

C12H18N2O2S — CID 79275716

IUPAC2-[prop-2-enyl-[(2-propyl-1,3-thiazol-4-yl)methyl]amino]acetic acid
SMILESC=CCN(CC(=O)O)Cc1csc(CCC)n1
InChIInChI=1S/C12H18N2O2S/c1-3-5-11-13-10(9-17-11)7-14(6-4-2)8-12(15)16/h4,9H,2-3,5-8H2,1H3,(H,15,16)
InChIKeyJIHBTRUNHXPOPD-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.17
Rot. Bonds8

About 2-[prop-2-enyl-[(2-propyl-1,3-thiazol-4-yl)methyl]amino]acetic acid

2-[prop-2-enyl-[(2-propyl-1,3-thiazol-4-yl)methyl]amino]acetic acid (PubChem CID 79275716) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 2-[prop-2-enyl-[(2-propyl-1,3-thiazol-4-yl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[prop-2-enyl-[(2-propyl-1,3-thiazol-4-yl)methyl]amino]acetic acid
PubChem CID79275716
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name2-[prop-2-enyl-[(2-propyl-1,3-thiazol-4-yl)methyl]amino]acetic acid
SMILESC=CCN(CC(=O)O)Cc1csc(CCC)n1
InChIInChI=1S/C12H18N2O2S/c1-3-5-11-13-10(9-17-11)7-14(6-4-2)8-12(15)16/h4,9H,2-3,5-8H2,1H3,(H,15,16)
InChIKeyJIHBTRUNHXPOPD-UHFFFAOYSA-N
XLogP2.17
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 2-[(2-ethyl-1,3-thiazol-4-yl)methyl-methylamino]acetate
CID 71885422
2-{[(2-Methyl-1,3-thiazol-4-yl)methyl]amino}propanoic acid dihydrochloride
CID 137701638
2-[ethyl-[(2-propyl-1,3-thiazol-4-yl)methyl]amino]-N,N-dimethylacetamide
CID 51086683
2-Methyl-1-(methyl((2-propylthiazol-4-yl)methyl)amino)propan-2-ol
CID 56790951
2-Methyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methylamino]propanoic acid
CID 65264056
4-[[Cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 55010675
4-[[Propyl(2,2,2-trifluoroethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 55010774
4-[[Ethyl(2,2,2-trifluoroethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 55010870
4-[[Propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 55010920
4-[[Methyl(2,2,2-trifluoroethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 60892155
4-[[4-(2,2,2-Trifluoroethyl)piperazin-1-yl]methyl]-1,3-thiazole-2-carboxylic acid
CID 62968588
4-[[Methyl(3,3,3-trifluoropropyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 65537653

Frequently Asked Questions

What is the IUPAC name of 2-[prop-2-enyl-[(2-propyl-1,3-thiazol-4-yl)methyl]amino]acetic acid?
The IUPAC name of 2-[prop-2-enyl-[(2-propyl-1,3-thiazol-4-yl)methyl]amino]acetic acid (CID 79275716) is 2-[prop-2-enyl-[(2-propyl-1,3-thiazol-4-yl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[prop-2-enyl-[(2-propyl-1,3-thiazol-4-yl)methyl]amino]acetic acid?
The canonical SMILES for 2-[prop-2-enyl-[(2-propyl-1,3-thiazol-4-yl)methyl]amino]acetic acid is C=CCN(CC(=O)O)Cc1csc(CCC)n1.
What is the InChIKey of 2-[prop-2-enyl-[(2-propyl-1,3-thiazol-4-yl)methyl]amino]acetic acid?
The InChIKey is JIHBTRUNHXPOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-3-5-11-13-10(9-17-11)7-14(6-4-2)8-12(15)16/h4,9H,2-3,5-8H2,1H3,(H,15,16).
What are the key properties of 2-[prop-2-enyl-[(2-propyl-1,3-thiazol-4-yl)methyl]amino]acetic acid?
2-[prop-2-enyl-[(2-propyl-1,3-thiazol-4-yl)methyl]amino]acetic acid has a molecular weight of 254.35 g/mol, XLogP of 2.17, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[prop-2-enyl-[(2-propyl-1,3-thiazol-4-yl)methyl]amino]acetic acid is sourced from PubChem (CID 79275716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).