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

C19H20N2O3S — CID 1180877

IUPACethyl (6R)-8-methyl-4-oxo-6-[(E)-2-phenylethenyl]-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
SMILESCCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@@H]1/C=C/c1ccccc1
InChIInChI=1S/C19H20N2O3S/c1-3-24-18(23)17-13(2)20-19-21(16(22)11-12-25-19)15(17)10-9-14-7-5-4-6-8-14/h4-10,15H,3,11-12H2,1-2H3/b10-9+/t15-/m1/s1
InChIKeyCOJFMGKASSIZIX-BOLDSZDNSA-N
MW356.45 g/mol
LogP3.24
Rot. Bonds4

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

ethyl (6R)-8-methyl-4-oxo-6-[(E)-2-phenylethenyl]-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate (PubChem CID 1180877) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is ethyl (6R)-8-methyl-4-oxo-6-[(E)-2-phenylethenyl]-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate.

Molecular Properties

Compound Nameethyl (6R)-8-methyl-4-oxo-6-[(E)-2-phenylethenyl]-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
PubChem CID1180877
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Nameethyl (6R)-8-methyl-4-oxo-6-[(E)-2-phenylethenyl]-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
SMILESCCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@@H]1/C=C/c1ccccc1
InChIInChI=1S/C19H20N2O3S/c1-3-24-18(23)17-13(2)20-19-21(16(22)11-12-25-19)15(17)10-9-14-7-5-4-6-8-14/h4-10,15H,3,11-12H2,1-2H3/b10-9+/t15-/m1/s1
InChIKeyCOJFMGKASSIZIX-BOLDSZDNSA-N
XLogP3.24
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-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 ethyl (6R)-8-methyl-4-oxo-6-[(E)-2-phenylethenyl]-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate (CID 1180877) is ethyl (6R)-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 ethyl (6R)-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 ethyl (6R)-8-methyl-4-oxo-6-[(E)-2-phenylethenyl]-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate is CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@@H]1/C=C/c1ccccc1.
What is the InChIKey of ethyl (6R)-8-methyl-4-oxo-6-[(E)-2-phenylethenyl]-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The InChIKey is COJFMGKASSIZIX-BOLDSZDNSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-3-24-18(23)17-13(2)20-19-21(16(22)11-12-25-19)15(17)10-9-14-7-5-4-6-8-14/h4-10,15H,3,11-12H2,1-2H3/b10-9+/t15-/m1/s1.
What are the key properties of ethyl (6R)-8-methyl-4-oxo-6-[(E)-2-phenylethenyl]-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
ethyl (6R)-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 356.45 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R)-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 1180877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).