[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)-prop-2-enylamino]ethyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate

C22H22N4O4S — CID 17498856

IUPAC[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)-prop-2-enylamino]ethyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate
SMILESC=CCN(C(=O)COC(=O)C(=O)c1c(C)nn(C)c1C)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C22H22N4O4S/c1-5-11-26(22-23-17(13-31-22)16-9-7-6-8-10-16)18(27)12-30-21(29)20(28)19-14(2)24-25(4)15(19)3/h5-10,13H,1,11-12H2,2-4H3
InChIKeyXVUOAEQVGVDSRX-UHFFFAOYSA-N
MW438.51 g/mol
LogP3.11
Rot. Bonds8

About [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)-prop-2-enylamino]ethyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate

[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)-prop-2-enylamino]ethyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate (PubChem CID 17498856) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)-prop-2-enylamino]ethyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate.

Molecular Properties

Compound Name[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)-prop-2-enylamino]ethyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate
PubChem CID17498856
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC Name[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)-prop-2-enylamino]ethyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate
SMILESC=CCN(C(=O)COC(=O)C(=O)c1c(C)nn(C)c1C)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C22H22N4O4S/c1-5-11-26(22-23-17(13-31-22)16-9-7-6-8-10-16)18(27)12-30-21(29)20(28)19-14(2)24-25(4)15(19)3/h5-10,13H,1,11-12H2,2-4H3
InChIKeyXVUOAEQVGVDSRX-UHFFFAOYSA-N
XLogP3.11
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)-prop-2-enylamino]ethyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate?
The IUPAC name of [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) is [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)-prop-2-enylamino]ethyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate.
What is the SMILES notation for [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)-prop-2-enylamino]ethyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate?
The canonical SMILES for [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)-prop-2-enylamino]ethyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate is C=CCN(C(=O)COC(=O)C(=O)c1c(C)nn(C)c1C)c1nc(-c2ccccc2)cs1.
What is the InChIKey of [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)-prop-2-enylamino]ethyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate?
The InChIKey is XVUOAEQVGVDSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S/c1-5-11-26(22-23-17(13-31-22)16-9-7-6-8-10-16)18(27)12-30-21(29)20(28)19-14(2)24-25(4)15(19)3/h5-10,13H,1,11-12H2,2-4H3.
What are the key properties of [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)-prop-2-enylamino]ethyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate?
[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)-prop-2-enylamino]ethyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate has a molecular weight of 438.51 g/mol, XLogP of 3.11, 8 rotatable bonds, 0 hydrogen bond donors, and 8 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] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate is sourced from PubChem (CID 17498856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).