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

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Related Compounds

Ethyl 4-(pyridine-3-carbonylamino)benzoate
CID 279888
Methyl 4-(pyridine-3-carbonylcarbamothioylamino)benzoate
CID 827118
(4-Nitrophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate
CID 2427957
2-(4-Acetyl-phenylamino)-pyrido[3,2-e][1,3]thiazin-4-one
CID 1094076
Methyl 2-[2-(pyridin-2-ylsulfanyl)acetamido]benzoate
CID 667093
[5-(4-Fluorophenylcarbamoyl)Pyridin-2-Ylsulfanyl]Acetic Acid 3-Fluoro-Benzyl Ester
CID 15980787
Methyl 2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]benzoate
CID 46897356
Ethyl 4-(pyridin-3-ylmethylamino)benzoate
CID 279863
Methyl 4-(pyridine-3-carbonylamino)benzoate
CID 766048
Ethyl 4-{[(2-pyrimidinylthio)acetyl]amino}benzoate
CID 967329
(4-Oxobenzo[d][1,2,3]triazin-3(4H)-yl)methyl 2-(methylthio)nicotinate
CID 2124522
Ethyl 2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]pyridine-3-carboxylate
CID 3242861

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).