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

C16H18N2O3S — CID 95507626

IUPAC3-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]propanoic acid
SMILESC=CCN(CCC(=O)O)c1nc(-c2ccc(OC)cc2)cs1
InChIInChI=1S/C16H18N2O3S/c1-3-9-18(10-8-15(19)20)16-17-14(11-22-16)12-4-6-13(21-2)7-5-12/h3-7,11H,1,8-10H2,2H3,(H,19,20)
InChIKeyKAKYRZXNZTUSNS-UHFFFAOYSA-N
MW318.40 g/mol
LogP3.29
Rot. Bonds8

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

3-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]propanoic acid (PubChem CID 95507626) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is 3-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]propanoic acid
PubChem CID95507626
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name3-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]propanoic acid
SMILESC=CCN(CCC(=O)O)c1nc(-c2ccc(OC)cc2)cs1
InChIInChI=1S/C16H18N2O3S/c1-3-9-18(10-8-15(19)20)16-17-14(11-22-16)12-4-6-13(21-2)7-5-12/h3-7,11H,1,8-10H2,2H3,(H,19,20)
InChIKeyKAKYRZXNZTUSNS-UHFFFAOYSA-N
XLogP3.29
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[cyanomethyl-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]propanoic acid
CID 95507972
3-[(4-methyl-1,3-thiazol-2-yl)-prop-2-enylamino]propanoic acid
CID 82309812
2-(4-methoxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide
CID 2675972
3-[(4-propan-2-yl-1,3-thiazol-2-yl)-prop-2-enylamino]propanoic acid
CID 82309818
3-(2,4-dimethoxy-N-prop-2-enylanilino)propanoic acid
CID 82317570
4-methyl-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylbenzamide
CID 2675971
2-(2-methoxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide
CID 8840087
N-ethyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-phenoxyacetamide
CID 1172644
N-benzyl-4-methoxy-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 1172662
3-[[4-[4-(cyclohexylmethoxy)phenyl]-1,3-thiazol-2-yl]-hexylamino]propanoic acid
CID 143127376
N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylbenzamide
CID 2675968
6-methoxy-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylpyridine-3-carboxamide
CID 134016011

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]propanoic acid?
The IUPAC name of 3-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]propanoic acid (CID 95507626) is 3-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]propanoic acid.
What is the SMILES notation for 3-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]propanoic acid?
The canonical SMILES for 3-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]propanoic acid is C=CCN(CCC(=O)O)c1nc(-c2ccc(OC)cc2)cs1.
What is the InChIKey of 3-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]propanoic acid?
The InChIKey is KAKYRZXNZTUSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-3-9-18(10-8-15(19)20)16-17-14(11-22-16)12-4-6-13(21-2)7-5-12/h3-7,11H,1,8-10H2,2H3,(H,19,20).
What are the key properties of 3-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]propanoic acid?
3-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]propanoic acid has a molecular weight of 318.40 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]propanoic acid is sourced from PubChem (CID 95507626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).