3-[(4-methyl-1,3-thiazol-2-yl)-prop-2-enylamino]propanoic acid

C10H14N2O2S — CID 82309812

IUPAC3-[(4-methyl-1,3-thiazol-2-yl)-prop-2-enylamino]propanoic acid
SMILESC=CCN(CCC(=O)O)c1nc(C)cs1
InChIInChI=1S/C10H14N2O2S/c1-3-5-12(6-4-9(13)14)10-11-8(2)7-15-10/h3,7H,1,4-6H2,2H3,(H,13,14)
InChIKeyKITWKIHZUAYOGX-UHFFFAOYSA-N
MW226.30 g/mol
LogP1.92
Rot. Bonds6

About 3-[(4-methyl-1,3-thiazol-2-yl)-prop-2-enylamino]propanoic acid

3-[(4-methyl-1,3-thiazol-2-yl)-prop-2-enylamino]propanoic acid (PubChem CID 82309812) has the molecular formula C10H14N2O2S and a molecular weight of 226.30 g/mol. Its IUPAC name is 3-[(4-methyl-1,3-thiazol-2-yl)-prop-2-enylamino]propanoic acid.

Molecular Properties

Compound Name3-[(4-methyl-1,3-thiazol-2-yl)-prop-2-enylamino]propanoic acid
PubChem CID82309812
Molecular FormulaC10H14N2O2S
Molecular Weight226.30 g/mol
Exact Mass226.08
IUPAC Name3-[(4-methyl-1,3-thiazol-2-yl)-prop-2-enylamino]propanoic acid
SMILESC=CCN(CCC(=O)O)c1nc(C)cs1
InChIInChI=1S/C10H14N2O2S/c1-3-5-12(6-4-9(13)14)10-11-8(2)7-15-10/h3,7H,1,4-6H2,2H3,(H,13,14)
InChIKeyKITWKIHZUAYOGX-UHFFFAOYSA-N
XLogP1.92
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.92
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

3-[(4-propan-2-yl-1,3-thiazol-2-yl)-prop-2-enylamino]propanoic acid
CID 82309818
3-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]propanoic acid
CID 95507626
3-[(2-methylphenyl)methyl-(4-methyl-1,3-thiazol-2-yl)amino]propanoic acid
CID 82309766
3-[(4-methyl-1,3-thiazol-2-yl)-(2-pyrrolidin-1-ylethyl)amino]propanoic acid
CID 82310414
3-[(4-chlorophenyl)methyl-(4-methyl-1,3-thiazol-2-yl)amino]propanoic acid
CID 95507480
3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-prop-2-enylamino]propanoic acid
CID 82309807
3-(2,6-dichloro-N-prop-2-enylanilino)propanoic acid
CID 82317554
4-[(4-methyl-1,3-thiazol-2-yl)-propan-2-ylamino]butanoic acid
CID 60828366
3-[4-(dimethylamino)-N-prop-2-enylanilino]propanoic acid
CID 82317597
3-[4-(diethylamino)-N-prop-2-enylanilino]propanoic acid
CID 82317527
N-(4-methyl-1,3-thiazol-2-yl)-N-phenylprop-2-enamide
CID 43616649
4-[2-carboxyethyl-(4-propan-2-yl-1,3-thiazol-2-yl)amino]butanoic acid
CID 82310506

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-1,3-thiazol-2-yl)-prop-2-enylamino]propanoic acid?
The IUPAC name of 3-[(4-methyl-1,3-thiazol-2-yl)-prop-2-enylamino]propanoic acid (CID 82309812) is 3-[(4-methyl-1,3-thiazol-2-yl)-prop-2-enylamino]propanoic acid.
What is the SMILES notation for 3-[(4-methyl-1,3-thiazol-2-yl)-prop-2-enylamino]propanoic acid?
The canonical SMILES for 3-[(4-methyl-1,3-thiazol-2-yl)-prop-2-enylamino]propanoic acid is C=CCN(CCC(=O)O)c1nc(C)cs1.
What is the InChIKey of 3-[(4-methyl-1,3-thiazol-2-yl)-prop-2-enylamino]propanoic acid?
The InChIKey is KITWKIHZUAYOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S/c1-3-5-12(6-4-9(13)14)10-11-8(2)7-15-10/h3,7H,1,4-6H2,2H3,(H,13,14).
What are the key properties of 3-[(4-methyl-1,3-thiazol-2-yl)-prop-2-enylamino]propanoic acid?
3-[(4-methyl-1,3-thiazol-2-yl)-prop-2-enylamino]propanoic acid has a molecular weight of 226.30 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-1,3-thiazol-2-yl)-prop-2-enylamino]propanoic acid is sourced from PubChem (CID 82309812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).