methyl 5-benzoyl-6-(4-fluorophenyl)-4-methoxy-2-sulfanylidene-1,3-diazinane-4-carboxylate

C20H19FN2O4S — CID 146021073

IUPACmethyl 5-benzoyl-6-(4-fluorophenyl)-4-methoxy-2-sulfanylidene-1,3-diazinane-4-carboxylate
SMILESCOC(=O)C1(OC)NC(=S)NC(c2ccc(F)cc2)C1C(=O)c1ccccc1
InChIInChI=1S/C20H19FN2O4S/c1-26-18(25)20(27-2)15(17(24)13-6-4-3-5-7-13)16(22-19(28)23-20)12-8-10-14(21)11-9-12/h3-11,15-16H,1-2H3,(H2,22,23,28)
InChIKeyXHWBUAZTRZDWQF-UHFFFAOYSA-N
MW402.45 g/mol
LogP2.36
Rot. Bonds5

About methyl 5-benzoyl-6-(4-fluorophenyl)-4-methoxy-2-sulfanylidene-1,3-diazinane-4-carboxylate

methyl 5-benzoyl-6-(4-fluorophenyl)-4-methoxy-2-sulfanylidene-1,3-diazinane-4-carboxylate (PubChem CID 146021073) has the molecular formula C20H19FN2O4S and a molecular weight of 402.45 g/mol. Its IUPAC name is methyl 5-benzoyl-6-(4-fluorophenyl)-4-methoxy-2-sulfanylidene-1,3-diazinane-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-benzoyl-6-(4-fluorophenyl)-4-methoxy-2-sulfanylidene-1,3-diazinane-4-carboxylate
PubChem CID146021073
Molecular FormulaC20H19FN2O4S
Molecular Weight402.45 g/mol
Exact Mass402.10
IUPAC Namemethyl 5-benzoyl-6-(4-fluorophenyl)-4-methoxy-2-sulfanylidene-1,3-diazinane-4-carboxylate
SMILESCOC(=O)C1(OC)NC(=S)NC(c2ccc(F)cc2)C1C(=O)c1ccccc1
InChIInChI=1S/C20H19FN2O4S/c1-26-18(25)20(27-2)15(17(24)13-6-4-3-5-7-13)16(22-19(28)23-20)12-8-10-14(21)11-9-12/h3-11,15-16H,1-2H3,(H2,22,23,28)
InChIKeyXHWBUAZTRZDWQF-UHFFFAOYSA-N
XLogP2.36
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(4R,5S,6S)-6-(4-fluorophenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-phenylmethanone
CID 7196774
[(4R,5S,6R)-4-hydroxy-6-(4-methylphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-phenylmethanone
CID 98422024
[(4S,5S,6R)-4-hydroxy-6-(4-methylphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-phenylmethanone
CID 1424994
[(4S,5R,6S)-4-hydroxy-6-phenyl-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-phenylmethanone
CID 7579817
[(4S,5S,6R)-4-hydroxy-6-phenyl-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-phenylmethanone
CID 7579813
[(4S,5R,6R)-4-hydroxy-6-phenyl-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-phenylmethanone
CID 7579821
[(4R,5R,6S)-4-hydroxy-6-phenyl-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-phenylmethanone
CID 1491336
[(4S,5R,6S)-6-(4-bromophenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-phenylmethanone
CID 6551688
[4-hydroxy-6-(3-phenoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-(4-methoxyphenyl)methanone
CID 162537995
[(4S,5R,6S)-4-hydroxy-6-pyridin-3-yl-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-phenylmethanone
CID 1185452
(4S,5S,6S)-5-benzoyl-4-hydroxy-6-(4-methoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7112495
(4S,5R)-5-benzoyl-4-(4-fluorophenyl)-1,3-oxazolidin-2-one
CID 57333501

Frequently Asked Questions

What is the IUPAC name of methyl 5-benzoyl-6-(4-fluorophenyl)-4-methoxy-2-sulfanylidene-1,3-diazinane-4-carboxylate?
The IUPAC name of methyl 5-benzoyl-6-(4-fluorophenyl)-4-methoxy-2-sulfanylidene-1,3-diazinane-4-carboxylate (CID 146021073) is methyl 5-benzoyl-6-(4-fluorophenyl)-4-methoxy-2-sulfanylidene-1,3-diazinane-4-carboxylate.
What is the SMILES notation for methyl 5-benzoyl-6-(4-fluorophenyl)-4-methoxy-2-sulfanylidene-1,3-diazinane-4-carboxylate?
The canonical SMILES for methyl 5-benzoyl-6-(4-fluorophenyl)-4-methoxy-2-sulfanylidene-1,3-diazinane-4-carboxylate is COC(=O)C1(OC)NC(=S)NC(c2ccc(F)cc2)C1C(=O)c1ccccc1.
What is the InChIKey of methyl 5-benzoyl-6-(4-fluorophenyl)-4-methoxy-2-sulfanylidene-1,3-diazinane-4-carboxylate?
The InChIKey is XHWBUAZTRZDWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O4S/c1-26-18(25)20(27-2)15(17(24)13-6-4-3-5-7-13)16(22-19(28)23-20)12-8-10-14(21)11-9-12/h3-11,15-16H,1-2H3,(H2,22,23,28).
What are the key properties of methyl 5-benzoyl-6-(4-fluorophenyl)-4-methoxy-2-sulfanylidene-1,3-diazinane-4-carboxylate?
methyl 5-benzoyl-6-(4-fluorophenyl)-4-methoxy-2-sulfanylidene-1,3-diazinane-4-carboxylate has a molecular weight of 402.45 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-benzoyl-6-(4-fluorophenyl)-4-methoxy-2-sulfanylidene-1,3-diazinane-4-carboxylate is sourced from PubChem (CID 146021073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).