ethyl 4-[(4-oxopyrido[3,2-e][1,3]thiazin-2-yl)amino]benzoate

C16H13N3O3S — CID 1259240

IUPACethyl 4-[(4-oxopyrido[3,2-e][1,3]thiazin-2-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc(=O)c3cccnc3s2)cc1
InChIInChI=1S/C16H13N3O3S/c1-2-22-15(21)10-5-7-11(8-6-10)18-16-19-13(20)12-4-3-9-17-14(12)23-16/h3-9H,2H2,1H3,(H,18,19,20)
InChIKeyNOQVHYUTPNTQOK-UHFFFAOYSA-N
MW327.37 g/mol
LogP2.97
Rot. Bonds4

About ethyl 4-[(4-oxopyrido[3,2-e][1,3]thiazin-2-yl)amino]benzoate

ethyl 4-[(4-oxopyrido[3,2-e][1,3]thiazin-2-yl)amino]benzoate (PubChem CID 1259240) has the molecular formula C16H13N3O3S and a molecular weight of 327.37 g/mol. Its IUPAC name is ethyl 4-[(4-oxopyrido[3,2-e][1,3]thiazin-2-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(4-oxopyrido[3,2-e][1,3]thiazin-2-yl)amino]benzoate
PubChem CID1259240
Molecular FormulaC16H13N3O3S
Molecular Weight327.37 g/mol
Exact Mass327.07
IUPAC Nameethyl 4-[(4-oxopyrido[3,2-e][1,3]thiazin-2-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc(=O)c3cccnc3s2)cc1
InChIInChI=1S/C16H13N3O3S/c1-2-22-15(21)10-5-7-11(8-6-10)18-16-19-13(20)12-4-3-9-17-14(12)23-16/h3-9H,2H2,1H3,(H,18,19,20)
InChIKeyNOQVHYUTPNTQOK-UHFFFAOYSA-N
XLogP2.97
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[(4-oxopyrido[3,2-e][1,3]thiazin-2-yl)amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-oxopyrido[3,2-e][1,3]thiazin-2-yl)amino]benzoate?
The IUPAC name of ethyl 4-[(4-oxopyrido[3,2-e][1,3]thiazin-2-yl)amino]benzoate (CID 1259240) is ethyl 4-[(4-oxopyrido[3,2-e][1,3]thiazin-2-yl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(4-oxopyrido[3,2-e][1,3]thiazin-2-yl)amino]benzoate?
The canonical SMILES for ethyl 4-[(4-oxopyrido[3,2-e][1,3]thiazin-2-yl)amino]benzoate is CCOC(=O)c1ccc(Nc2nc(=O)c3cccnc3s2)cc1.
What is the InChIKey of ethyl 4-[(4-oxopyrido[3,2-e][1,3]thiazin-2-yl)amino]benzoate?
The InChIKey is NOQVHYUTPNTQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3S/c1-2-22-15(21)10-5-7-11(8-6-10)18-16-19-13(20)12-4-3-9-17-14(12)23-16/h3-9H,2H2,1H3,(H,18,19,20).
What are the key properties of ethyl 4-[(4-oxopyrido[3,2-e][1,3]thiazin-2-yl)amino]benzoate?
ethyl 4-[(4-oxopyrido[3,2-e][1,3]thiazin-2-yl)amino]benzoate has a molecular weight of 327.37 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-oxopyrido[3,2-e][1,3]thiazin-2-yl)amino]benzoate is sourced from PubChem (CID 1259240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).