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

C23H20N2O6S — CID 2909142

IUPACprop-2-enyl 6-[4-(furan-2-carbonyloxy)phenyl]-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)N2C1c1ccc(OC(=O)c2ccco2)cc1
InChIInChI=1S/C23H20N2O6S/c1-3-11-30-22(28)19-14(2)24-23-25(18(26)10-13-32-23)20(19)15-6-8-16(9-7-15)31-21(27)17-5-4-12-29-17/h3-9,12,20H,1,10-11,13H2,2H3
InChIKeyPNDSBWUJRAZXTQ-UHFFFAOYSA-N
MW452.49 g/mol
LogP3.88
Rot. Bonds6

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

prop-2-enyl 6-[4-(furan-2-carbonyloxy)phenyl]-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate (PubChem CID 2909142) has the molecular formula C23H20N2O6S and a molecular weight of 452.49 g/mol. Its IUPAC name is prop-2-enyl 6-[4-(furan-2-carbonyloxy)phenyl]-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 6-[4-(furan-2-carbonyloxy)phenyl]-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
PubChem CID2909142
Molecular FormulaC23H20N2O6S
Molecular Weight452.49 g/mol
Exact Mass452.10
IUPAC Nameprop-2-enyl 6-[4-(furan-2-carbonyloxy)phenyl]-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)N2C1c1ccc(OC(=O)c2ccco2)cc1
InChIInChI=1S/C23H20N2O6S/c1-3-11-30-22(28)19-14(2)24-23-25(18(26)10-13-32-23)20(19)15-6-8-16(9-7-15)31-21(27)17-5-4-12-29-17/h3-9,12,20H,1,10-11,13H2,2H3
InChIKeyPNDSBWUJRAZXTQ-UHFFFAOYSA-N
XLogP3.88
TPSA98.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 6-[4-(furan-2-carbonyloxy)phenyl]-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-[4-(furan-2-carbonyloxy)phenyl]-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate (CID 2909142) is prop-2-enyl 6-[4-(furan-2-carbonyloxy)phenyl]-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-[4-(furan-2-carbonyloxy)phenyl]-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-[4-(furan-2-carbonyloxy)phenyl]-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)N2C1c1ccc(OC(=O)c2ccco2)cc1.
What is the InChIKey of prop-2-enyl 6-[4-(furan-2-carbonyloxy)phenyl]-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The InChIKey is PNDSBWUJRAZXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O6S/c1-3-11-30-22(28)19-14(2)24-23-25(18(26)10-13-32-23)20(19)15-6-8-16(9-7-15)31-21(27)17-5-4-12-29-17/h3-9,12,20H,1,10-11,13H2,2H3.
What are the key properties of prop-2-enyl 6-[4-(furan-2-carbonyloxy)phenyl]-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
prop-2-enyl 6-[4-(furan-2-carbonyloxy)phenyl]-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate has a molecular weight of 452.49 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 6-[4-(furan-2-carbonyloxy)phenyl]-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate is sourced from PubChem (CID 2909142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).