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

C20H17N3O4S — CID 7834111

IUPAC[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)-prop-2-enylamino]ethyl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESC=CCN(C(=O)COC(=O)c1cc[n+]([O-])cc1)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C20H17N3O4S/c1-2-10-23(20-21-17(14-28-20)15-6-4-3-5-7-15)18(24)13-27-19(25)16-8-11-22(26)12-9-16/h2-9,11-12,14H,1,10,13H2
InChIKeyLBVMUQAZLIJPLP-UHFFFAOYSA-N
MW395.44 g/mol
LogP2.82
Rot. Bonds7

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

[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)-prop-2-enylamino]ethyl] 1-oxidopyridin-1-ium-4-carboxylate (PubChem CID 7834111) has the molecular formula C20H17N3O4S and a molecular weight of 395.44 g/mol. Its IUPAC name is [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)-prop-2-enylamino]ethyl] 1-oxidopyridin-1-ium-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)-prop-2-enylamino]ethyl] 1-oxidopyridin-1-ium-4-carboxylate
PubChem CID7834111
Molecular FormulaC20H17N3O4S
Molecular Weight395.44 g/mol
Exact Mass395.09
IUPAC Name[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)-prop-2-enylamino]ethyl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESC=CCN(C(=O)COC(=O)c1cc[n+]([O-])cc1)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C20H17N3O4S/c1-2-10-23(20-21-17(14-28-20)15-6-4-3-5-7-15)18(24)13-27-19(25)16-8-11-22(26)12-9-16/h2-9,11-12,14H,1,10,13H2
InChIKeyLBVMUQAZLIJPLP-UHFFFAOYSA-N
XLogP2.82
TPSA86.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', '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] 1-oxidopyridin-1-ium-4-carboxylate?
The IUPAC name of [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)-prop-2-enylamino]ethyl] 1-oxidopyridin-1-ium-4-carboxylate (CID 7834111) is [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)-prop-2-enylamino]ethyl] 1-oxidopyridin-1-ium-4-carboxylate.
What is the SMILES notation for [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)-prop-2-enylamino]ethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The canonical SMILES for [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)-prop-2-enylamino]ethyl] 1-oxidopyridin-1-ium-4-carboxylate is C=CCN(C(=O)COC(=O)c1cc[n+]([O-])cc1)c1nc(-c2ccccc2)cs1.
What is the InChIKey of [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)-prop-2-enylamino]ethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The InChIKey is LBVMUQAZLIJPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4S/c1-2-10-23(20-21-17(14-28-20)15-6-4-3-5-7-15)18(24)13-27-19(25)16-8-11-22(26)12-9-16/h2-9,11-12,14H,1,10,13H2.
What are the key properties of [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)-prop-2-enylamino]ethyl] 1-oxidopyridin-1-ium-4-carboxylate?
[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)-prop-2-enylamino]ethyl] 1-oxidopyridin-1-ium-4-carboxylate has a molecular weight of 395.44 g/mol, XLogP of 2.82, 7 rotatable bonds, 0 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] 1-oxidopyridin-1-ium-4-carboxylate is sourced from PubChem (CID 7834111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).