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

C18H17FN2O3S — CID 3153566

IUPACprop-2-enyl 6-(3-fluorophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
SMILESC=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2C1c1cccc(F)c1
InChIInChI=1S/C18H17FN2O3S/c1-3-8-24-17(23)15-11(2)20-18-21(14(22)7-9-25-18)16(15)12-5-4-6-13(19)10-12/h3-6,10,16H,1,7-9H2,2H3
InChIKeyIMGKXJYBYVQWJX-UHFFFAOYSA-N
MW360.41 g/mol
LogP3.21
Rot. Bonds4

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

prop-2-enyl 6-(3-fluorophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate (PubChem CID 3153566) has the molecular formula C18H17FN2O3S and a molecular weight of 360.41 g/mol. Its IUPAC name is prop-2-enyl 6-(3-fluorophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 6-(3-fluorophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
PubChem CID3153566
Molecular FormulaC18H17FN2O3S
Molecular Weight360.41 g/mol
Exact Mass360.09
IUPAC Nameprop-2-enyl 6-(3-fluorophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
SMILESC=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2C1c1cccc(F)c1
InChIInChI=1S/C18H17FN2O3S/c1-3-8-24-17(23)15-11(2)20-18-21(14(22)7-9-25-18)16(15)12-5-4-6-13(19)10-12/h3-6,10,16H,1,7-9H2,2H3
InChIKeyIMGKXJYBYVQWJX-UHFFFAOYSA-N
XLogP3.21
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 6-(3-fluorophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The IUPAC name of prop-2-enyl 6-(3-fluorophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate (CID 3153566) is prop-2-enyl 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 prop-2-enyl 6-(3-fluorophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The canonical SMILES for prop-2-enyl 6-(3-fluorophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate is C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2C1c1cccc(F)c1.
What is the InChIKey of prop-2-enyl 6-(3-fluorophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The InChIKey is IMGKXJYBYVQWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O3S/c1-3-8-24-17(23)15-11(2)20-18-21(14(22)7-9-25-18)16(15)12-5-4-6-13(19)10-12/h3-6,10,16H,1,7-9H2,2H3.
What are the key properties of prop-2-enyl 6-(3-fluorophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
prop-2-enyl 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 360.41 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 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 3153566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).