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

C24H22N2O3S — CID 6014068

IUPACbenzyl 8-methyl-4-oxo-6-[(E)-2-phenylethenyl]-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)C(/C=C/c2ccccc2)N2C(=O)CCSC2=N1
InChIInChI=1S/C24H22N2O3S/c1-17-22(23(28)29-16-19-10-6-3-7-11-19)20(13-12-18-8-4-2-5-9-18)26-21(27)14-15-30-24(26)25-17/h2-13,20H,14-16H2,1H3/b13-12+
InChIKeyRDWJTHCUDAZDME-OUKQBFOZSA-N
MW418.52 g/mol
LogP4.42
Rot. Bonds5

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

benzyl 8-methyl-4-oxo-6-[(E)-2-phenylethenyl]-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate (PubChem CID 6014068) has the molecular formula C24H22N2O3S and a molecular weight of 418.52 g/mol. Its IUPAC name is benzyl 8-methyl-4-oxo-6-[(E)-2-phenylethenyl]-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate.

Molecular Properties

Compound Namebenzyl 8-methyl-4-oxo-6-[(E)-2-phenylethenyl]-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
PubChem CID6014068
Molecular FormulaC24H22N2O3S
Molecular Weight418.52 g/mol
Exact Mass418.14
IUPAC Namebenzyl 8-methyl-4-oxo-6-[(E)-2-phenylethenyl]-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)C(/C=C/c2ccccc2)N2C(=O)CCSC2=N1
InChIInChI=1S/C24H22N2O3S/c1-17-22(23(28)29-16-19-10-6-3-7-11-19)20(13-12-18-8-4-2-5-9-18)26-21(27)14-15-30-24(26)25-17/h2-13,20H,14-16H2,1H3/b13-12+
InChIKeyRDWJTHCUDAZDME-OUKQBFOZSA-N
XLogP4.42
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 8-methyl-4-oxo-6-[(E)-2-phenylethenyl]-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The IUPAC name of benzyl 8-methyl-4-oxo-6-[(E)-2-phenylethenyl]-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate (CID 6014068) is benzyl 8-methyl-4-oxo-6-[(E)-2-phenylethenyl]-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate.
What is the SMILES notation for benzyl 8-methyl-4-oxo-6-[(E)-2-phenylethenyl]-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The canonical SMILES for benzyl 8-methyl-4-oxo-6-[(E)-2-phenylethenyl]-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate is CC1=C(C(=O)OCc2ccccc2)C(/C=C/c2ccccc2)N2C(=O)CCSC2=N1.
What is the InChIKey of benzyl 8-methyl-4-oxo-6-[(E)-2-phenylethenyl]-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The InChIKey is RDWJTHCUDAZDME-OUKQBFOZSA-N. The full InChI is InChI=1S/C24H22N2O3S/c1-17-22(23(28)29-16-19-10-6-3-7-11-19)20(13-12-18-8-4-2-5-9-18)26-21(27)14-15-30-24(26)25-17/h2-13,20H,14-16H2,1H3/b13-12+.
What are the key properties of benzyl 8-methyl-4-oxo-6-[(E)-2-phenylethenyl]-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
benzyl 8-methyl-4-oxo-6-[(E)-2-phenylethenyl]-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate has a molecular weight of 418.52 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 8-methyl-4-oxo-6-[(E)-2-phenylethenyl]-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate is sourced from PubChem (CID 6014068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).