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

C21H18N2O6S — CID 3146497

IUPACmethyl 6-[4-(furan-2-carbonyloxy)phenyl]-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
SMILESCOC(=O)C1=C(C)N=C2SCCC(=O)N2C1c1ccc(OC(=O)c2ccco2)cc1
InChIInChI=1S/C21H18N2O6S/c1-12-17(20(26)27-2)18(23-16(24)9-11-30-21(23)22-12)13-5-7-14(8-6-13)29-19(25)15-4-3-10-28-15/h3-8,10,18H,9,11H2,1-2H3
InChIKeyGPHLAGJTUFOROM-UHFFFAOYSA-N
MW426.45 g/mol
LogP3.32
Rot. Bonds4

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

methyl 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 3146497) has the molecular formula C21H18N2O6S and a molecular weight of 426.45 g/mol. Its IUPAC name is methyl 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 Namemethyl 6-[4-(furan-2-carbonyloxy)phenyl]-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
PubChem CID3146497
Molecular FormulaC21H18N2O6S
Molecular Weight426.45 g/mol
Exact Mass426.09
IUPAC Namemethyl 6-[4-(furan-2-carbonyloxy)phenyl]-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
SMILESCOC(=O)C1=C(C)N=C2SCCC(=O)N2C1c1ccc(OC(=O)c2ccco2)cc1
InChIInChI=1S/C21H18N2O6S/c1-12-17(20(26)27-2)18(23-16(24)9-11-30-21(23)22-12)13-5-7-14(8-6-13)29-19(25)15-4-3-10-28-15/h3-8,10,18H,9,11H2,1-2H3
InChIKeyGPHLAGJTUFOROM-UHFFFAOYSA-N
XLogP3.32
TPSA98.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 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 methyl 6-[4-(furan-2-carbonyloxy)phenyl]-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate (CID 3146497) is methyl 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 methyl 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 methyl 6-[4-(furan-2-carbonyloxy)phenyl]-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate is COC(=O)C1=C(C)N=C2SCCC(=O)N2C1c1ccc(OC(=O)c2ccco2)cc1.
What is the InChIKey of methyl 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 GPHLAGJTUFOROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O6S/c1-12-17(20(26)27-2)18(23-16(24)9-11-30-21(23)22-12)13-5-7-14(8-6-13)29-19(25)15-4-3-10-28-15/h3-8,10,18H,9,11H2,1-2H3.
What are the key properties of methyl 6-[4-(furan-2-carbonyloxy)phenyl]-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
methyl 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 426.45 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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 3146497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).