ethyl 6-(3-fluorophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate

C17H17FN2O3S — CID 3153569

IUPACethyl 6-(3-fluorophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
SMILESCCOC(=O)C1=C(C)N=C2SCCC(=O)N2C1c1cccc(F)c1
InChIInChI=1S/C17H17FN2O3S/c1-3-23-16(22)14-10(2)19-17-20(13(21)7-8-24-17)15(14)11-5-4-6-12(18)9-11/h4-6,9,15H,3,7-8H2,1-2H3
InChIKeyCCSMEPYHVANTJV-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.04
Rot. Bonds3

About ethyl 6-(3-fluorophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate

ethyl 6-(3-fluorophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate (PubChem CID 3153569) has the molecular formula C17H17FN2O3S and a molecular weight of 348.40 g/mol. Its IUPAC name is ethyl 6-(3-fluorophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate.

Molecular Properties

Compound Nameethyl 6-(3-fluorophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
PubChem CID3153569
Molecular FormulaC17H17FN2O3S
Molecular Weight348.40 g/mol
Exact Mass348.09
IUPAC Nameethyl 6-(3-fluorophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
SMILESCCOC(=O)C1=C(C)N=C2SCCC(=O)N2C1c1cccc(F)c1
InChIInChI=1S/C17H17FN2O3S/c1-3-23-16(22)14-10(2)19-17-20(13(21)7-8-24-17)15(14)11-5-4-6-12(18)9-11/h4-6,9,15H,3,7-8H2,1-2H3
InChIKeyCCSMEPYHVANTJV-UHFFFAOYSA-N
XLogP3.04
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 6-(3-fluorophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(3-fluorophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The IUPAC name of ethyl 6-(3-fluorophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate (CID 3153569) is ethyl 6-(3-fluorophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate.
What is the SMILES notation for ethyl 6-(3-fluorophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The canonical SMILES for ethyl 6-(3-fluorophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate is CCOC(=O)C1=C(C)N=C2SCCC(=O)N2C1c1cccc(F)c1.
What is the InChIKey of ethyl 6-(3-fluorophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The InChIKey is CCSMEPYHVANTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O3S/c1-3-23-16(22)14-10(2)19-17-20(13(21)7-8-24-17)15(14)11-5-4-6-12(18)9-11/h4-6,9,15H,3,7-8H2,1-2H3.
What are the key properties of ethyl 6-(3-fluorophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
ethyl 6-(3-fluorophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate has a molecular weight of 348.40 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(3-fluorophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate is sourced from PubChem (CID 3153569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).