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

C18H18N2O3S — CID 5310774

IUPACmethyl 8-methyl-4-oxo-6-[(E)-2-phenylethenyl]-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
SMILESCOC(=O)C1=C(C)N=C2SCCC(=O)N2C1/C=C/c1ccccc1
InChIInChI=1S/C18H18N2O3S/c1-12-16(17(22)23-2)14(9-8-13-6-4-3-5-7-13)20-15(21)10-11-24-18(20)19-12/h3-9,14H,10-11H2,1-2H3/b9-8+
InChIKeyIGDSSVASLPFMGC-CMDGGOBGSA-N
MW342.42 g/mol
LogP2.85
Rot. Bonds3

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

methyl 8-methyl-4-oxo-6-[(E)-2-phenylethenyl]-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate (PubChem CID 5310774) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is methyl 8-methyl-4-oxo-6-[(E)-2-phenylethenyl]-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate.

Molecular Properties

Compound Namemethyl 8-methyl-4-oxo-6-[(E)-2-phenylethenyl]-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
PubChem CID5310774
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Namemethyl 8-methyl-4-oxo-6-[(E)-2-phenylethenyl]-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
SMILESCOC(=O)C1=C(C)N=C2SCCC(=O)N2C1/C=C/c1ccccc1
InChIInChI=1S/C18H18N2O3S/c1-12-16(17(22)23-2)14(9-8-13-6-4-3-5-7-13)20-15(21)10-11-24-18(20)19-12/h3-9,14H,10-11H2,1-2H3/b9-8+
InChIKeyIGDSSVASLPFMGC-CMDGGOBGSA-N
XLogP2.85
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-Methoxyethyl 8-methyl-4-oxo-6-[(E)-2-phenylethenyl]-3,4-dihydro-2H,6H-pyrimido[2,1-B][1,3]thiazine-7-carboxylate
CID 5769061
benzyl 8-methyl-4-oxo-6-(2-phenylvinyl)-3,4-dihydro-2H,6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 6014068
Isopropyl 6-(4-ethylphenyl)-8-methyl-4-oxo-3,4-dihydro-2H,6H-pyrimido[2,1-B][1,3]thiazine-7-carboxylate
CID 3489993
(R)-8-Methyl-4-oxo-6-((E)-styryl)-3,4-dihydro-2H,6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylic acid ethyl ester
CID 1180877
allyl 8-methyl-4-oxo-6-(2-phenylvinyl)-3,4-dihydro-2H,6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 5737924
methyl 2,7-dimethyl-3-oxo-5-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5936418
2-Methoxyethyl 6-(4-ethylphenyl)-8-methyl-4-oxo-3,4-dihydro-2H,6H-pyrimido(2,1-B)(1,3)thiazine-7-carboxylate
CID 3153545
Allyl 6-(3-fluorophenyl)-8-methyl-4-oxo-3,4-dihydro-2H,6H-pyrimido[2,1-B][1,3]thiazine-7-carboxylate
CID 3153566
2-Methoxyethyl 6-(3-fluorophenyl)-8-methyl-4-oxo-3,4-dihydro-2H,6H-pyrimido(2,1-B)(1,3)thiazine-7-carboxylate
CID 3153567
Ethyl 6-(3-fluorophenyl)-8-methyl-4-oxo-3,4-dihydro-2H,6H-pyrimido[2,1-B][1,3]thiazine-7-carboxylate
CID 3153569
Methyl 6-(4-ethylphenyl)-8-methyl-4-oxo-3,4-dihydro-2H,6H-pyrimido(2,1-B)(1,3)thiazine-7-carboxylate
CID 3696897
Ethyl 6-(4-ethylphenyl)-8-methyl-4-oxo-3,4-dihydro-2H,6H-pyrimido[2,1-B][1,3]thiazine-7-carboxylate
CID 4598597

Frequently Asked Questions

What is the IUPAC name of methyl 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 methyl 8-methyl-4-oxo-6-[(E)-2-phenylethenyl]-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate (CID 5310774) is methyl 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 methyl 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 methyl 8-methyl-4-oxo-6-[(E)-2-phenylethenyl]-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate is COC(=O)C1=C(C)N=C2SCCC(=O)N2C1/C=C/c1ccccc1.
What is the InChIKey of methyl 8-methyl-4-oxo-6-[(E)-2-phenylethenyl]-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The InChIKey is IGDSSVASLPFMGC-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-12-16(17(22)23-2)14(9-8-13-6-4-3-5-7-13)20-15(21)10-11-24-18(20)19-12/h3-9,14H,10-11H2,1-2H3/b9-8+.
What are the key properties of methyl 8-methyl-4-oxo-6-[(E)-2-phenylethenyl]-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
methyl 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 342.42 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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 5310774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).