[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)-prop-2-enylamino]ethyl] 3-hydroxybenzoate

C21H18N2O4S — CID 7483824

IUPAC[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)-prop-2-enylamino]ethyl] 3-hydroxybenzoate
SMILESC=CCN(C(=O)COC(=O)c1cccc(O)c1)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C21H18N2O4S/c1-2-11-23(21-22-18(14-28-21)15-7-4-3-5-8-15)19(25)13-27-20(26)16-9-6-10-17(24)12-16/h2-10,12,14,24H,1,11,13H2
InChIKeyHBLASBQRQRVKFC-UHFFFAOYSA-N
MW394.45 g/mol
LogP3.89
Rot. Bonds7

About [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)-prop-2-enylamino]ethyl] 3-hydroxybenzoate

[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)-prop-2-enylamino]ethyl] 3-hydroxybenzoate (PubChem CID 7483824) has the molecular formula C21H18N2O4S and a molecular weight of 394.45 g/mol. Its IUPAC name is [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)-prop-2-enylamino]ethyl] 3-hydroxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)-prop-2-enylamino]ethyl] 3-hydroxybenzoate
PubChem CID7483824
Molecular FormulaC21H18N2O4S
Molecular Weight394.45 g/mol
Exact Mass394.10
IUPAC Name[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)-prop-2-enylamino]ethyl] 3-hydroxybenzoate
SMILESC=CCN(C(=O)COC(=O)c1cccc(O)c1)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C21H18N2O4S/c1-2-11-23(21-22-18(14-28-21)15-7-4-3-5-8-15)19(25)13-27-20(26)16-9-6-10-17(24)12-16/h2-10,12,14,24H,1,11,13H2
InChIKeyHBLASBQRQRVKFC-UHFFFAOYSA-N
XLogP3.89
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylbenzamide
CID 2675968
2-[(2-chlorophenyl)methoxy]-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide
CID 55770494
3-phenoxy-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylbenzamide
CID 3298434
2-(2-methoxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide
CID 8840087
3,5-difluoro-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylbenzamide
CID 8840086
2-(4-methoxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide
CID 2675972
4-methyl-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylbenzamide
CID 2675971
[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)-prop-2-enylamino]ethyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate
CID 17498856
2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide
CID 134030582
3-(phenylcarbamoylamino)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylpropanamide
CID 55340540
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide
CID 4828424
4-(5-phenyl-1,3,4-oxadiazol-2-yl)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylbenzamide
CID 24591343

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)-prop-2-enylamino]ethyl] 3-hydroxybenzoate?
The IUPAC name of [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)-prop-2-enylamino]ethyl] 3-hydroxybenzoate (CID 7483824) is [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)-prop-2-enylamino]ethyl] 3-hydroxybenzoate.
What is the SMILES notation for [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)-prop-2-enylamino]ethyl] 3-hydroxybenzoate?
The canonical SMILES for [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)-prop-2-enylamino]ethyl] 3-hydroxybenzoate is C=CCN(C(=O)COC(=O)c1cccc(O)c1)c1nc(-c2ccccc2)cs1.
What is the InChIKey of [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)-prop-2-enylamino]ethyl] 3-hydroxybenzoate?
The InChIKey is HBLASBQRQRVKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4S/c1-2-11-23(21-22-18(14-28-21)15-7-4-3-5-8-15)19(25)13-27-20(26)16-9-6-10-17(24)12-16/h2-10,12,14,24H,1,11,13H2.
What are the key properties of [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)-prop-2-enylamino]ethyl] 3-hydroxybenzoate?
[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)-prop-2-enylamino]ethyl] 3-hydroxybenzoate has a molecular weight of 394.45 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)-prop-2-enylamino]ethyl] 3-hydroxybenzoate is sourced from PubChem (CID 7483824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).