7-benzoyl-6-(4-chlorophenyl)-8-phenyl-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-4-one

C26H19ClN2O2S — CID 102478289

IUPAC7-benzoyl-6-(4-chlorophenyl)-8-phenyl-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-4-one
SMILESO=C(C1=C(c2ccccc2)N=C2SCCC(=O)N2C1c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C26H19ClN2O2S/c27-20-13-11-18(12-14-20)24-22(25(31)19-9-5-2-6-10-19)23(17-7-3-1-4-8-17)28-26-29(24)21(30)15-16-32-26/h1-14,24H,15-16H2
InChIKeyXBWLHYMZRGBEAU-UHFFFAOYSA-N
MW458.97 g/mol
LogP6.01
Rot. Bonds4

About 7-benzoyl-6-(4-chlorophenyl)-8-phenyl-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-4-one

7-benzoyl-6-(4-chlorophenyl)-8-phenyl-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-4-one (PubChem CID 102478289) has the molecular formula C26H19ClN2O2S and a molecular weight of 458.97 g/mol. Its IUPAC name is 7-benzoyl-6-(4-chlorophenyl)-8-phenyl-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-4-one.

Molecular Properties

Compound Name7-benzoyl-6-(4-chlorophenyl)-8-phenyl-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-4-one
PubChem CID102478289
Molecular FormulaC26H19ClN2O2S
Molecular Weight458.97 g/mol
Exact Mass458.09
IUPAC Name7-benzoyl-6-(4-chlorophenyl)-8-phenyl-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-4-one
SMILESO=C(C1=C(c2ccccc2)N=C2SCCC(=O)N2C1c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C26H19ClN2O2S/c27-20-13-11-18(12-14-20)24-22(25(31)19-9-5-2-6-10-19)23(17-7-3-1-4-8-17)28-26-29(24)21(30)15-16-32-26/h1-14,24H,15-16H2
InChIKeyXBWLHYMZRGBEAU-UHFFFAOYSA-N
XLogP6.01
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.97
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 6-(4-chlorophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 3095873
2-methylpropyl 6-(4-chlorophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 4193256
ethyl 6-(4-iodophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 3671650
ethyl (6R)-6-(4-bromophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 6967386
methyl 5-(4-hydroxy-3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 19655915
propan-2-yl (6S)-6-(2-chlorophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 7014530
2-methoxyethyl 8-methyl-4-oxo-6-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 3690534
methyl 6-(4-acetyloxy-3-methoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 3487283
(4R)-5-benzoyl-4-(4-chlorophenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 745700
2-methoxyethyl 6-(4-methoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 3152795
2-methylpropyl (6S)-6-(4-ethylphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 7121929
ethyl (6S)-6-(3,4-dimethoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 7079999

Frequently Asked Questions

What is the IUPAC name of 7-benzoyl-6-(4-chlorophenyl)-8-phenyl-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-4-one?
The IUPAC name of 7-benzoyl-6-(4-chlorophenyl)-8-phenyl-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-4-one (CID 102478289) is 7-benzoyl-6-(4-chlorophenyl)-8-phenyl-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-4-one.
What is the SMILES notation for 7-benzoyl-6-(4-chlorophenyl)-8-phenyl-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-4-one?
The canonical SMILES for 7-benzoyl-6-(4-chlorophenyl)-8-phenyl-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-4-one is O=C(C1=C(c2ccccc2)N=C2SCCC(=O)N2C1c1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of 7-benzoyl-6-(4-chlorophenyl)-8-phenyl-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-4-one?
The InChIKey is XBWLHYMZRGBEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN2O2S/c27-20-13-11-18(12-14-20)24-22(25(31)19-9-5-2-6-10-19)23(17-7-3-1-4-8-17)28-26-29(24)21(30)15-16-32-26/h1-14,24H,15-16H2.
What are the key properties of 7-benzoyl-6-(4-chlorophenyl)-8-phenyl-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-4-one?
7-benzoyl-6-(4-chlorophenyl)-8-phenyl-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-4-one has a molecular weight of 458.97 g/mol, XLogP of 6.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzoyl-6-(4-chlorophenyl)-8-phenyl-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-4-one is sourced from PubChem (CID 102478289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).