1-(4-chlorophenyl)-5-[[4-(4-fluorobenzoyl)-1-methylpyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C23H15ClFN3O3S — CID 90808218

IUPAC1-(4-chlorophenyl)-5-[[4-(4-fluorobenzoyl)-1-methylpyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCn1cc(C(=O)c2ccc(F)cc2)cc1C=C1C(=O)NC(=S)N(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C23H15ClFN3O3S/c1-27-12-14(20(29)13-2-6-16(25)7-3-13)10-18(27)11-19-21(30)26-23(32)28(22(19)31)17-8-4-15(24)5-9-17/h2-12H,1H3,(H,26,30,32)
InChIKeyUAZPHWYUROIYKO-UHFFFAOYSA-N
MW467.91 g/mol
LogP3.88
Rot. Bonds4

About 1-(4-chlorophenyl)-5-[[4-(4-fluorobenzoyl)-1-methylpyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

1-(4-chlorophenyl)-5-[[4-(4-fluorobenzoyl)-1-methylpyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 90808218) has the molecular formula C23H15ClFN3O3S and a molecular weight of 467.91 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-[[4-(4-fluorobenzoyl)-1-methylpyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-[[4-(4-fluorobenzoyl)-1-methylpyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID90808218
Molecular FormulaC23H15ClFN3O3S
Molecular Weight467.91 g/mol
Exact Mass467.05
IUPAC Name1-(4-chlorophenyl)-5-[[4-(4-fluorobenzoyl)-1-methylpyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCn1cc(C(=O)c2ccc(F)cc2)cc1C=C1C(=O)NC(=S)N(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C23H15ClFN3O3S/c1-27-12-14(20(29)13-2-6-16(25)7-3-13)10-18(27)11-19-21(30)26-23(32)28(22(19)31)17-8-4-15(24)5-9-17/h2-12H,1H3,(H,26,30,32)
InChIKeyUAZPHWYUROIYKO-UHFFFAOYSA-N
XLogP3.88
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.91
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[[4-(3-chlorobenzoyl)-1-methylpyrrol-2-yl]methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91504204
1-(4-chlorophenyl)-5-[(3-methylimidazol-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91044230
1-(4-chlorophenyl)-5-[(2,5-dimethylpyrazol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91502580
(5E)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1321231
1-(4-chlorophenyl)-5-[(4-fluoro-3-methylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90708267
methyl 4-[(E)-[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]benzoate
CID 1356621
1-(4-chlorophenyl)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91598378
(5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1114711
1-(4-chlorophenyl)-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3728484
5-[(4-bromo-3-fluorophenyl)methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91300131
5-[(2,6-dichlorophenyl)methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3658582
(5E)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6020450

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-[[4-(4-fluorobenzoyl)-1-methylpyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1-(4-chlorophenyl)-5-[[4-(4-fluorobenzoyl)-1-methylpyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 90808218) is 1-(4-chlorophenyl)-5-[[4-(4-fluorobenzoyl)-1-methylpyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1-(4-chlorophenyl)-5-[[4-(4-fluorobenzoyl)-1-methylpyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1-(4-chlorophenyl)-5-[[4-(4-fluorobenzoyl)-1-methylpyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is Cn1cc(C(=O)c2ccc(F)cc2)cc1C=C1C(=O)NC(=S)N(c2ccc(Cl)cc2)C1=O.
What is the InChIKey of 1-(4-chlorophenyl)-5-[[4-(4-fluorobenzoyl)-1-methylpyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is UAZPHWYUROIYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClFN3O3S/c1-27-12-14(20(29)13-2-6-16(25)7-3-13)10-18(27)11-19-21(30)26-23(32)28(22(19)31)17-8-4-15(24)5-9-17/h2-12H,1H3,(H,26,30,32).
What are the key properties of 1-(4-chlorophenyl)-5-[[4-(4-fluorobenzoyl)-1-methylpyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
1-(4-chlorophenyl)-5-[[4-(4-fluorobenzoyl)-1-methylpyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 467.91 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-[[4-(4-fluorobenzoyl)-1-methylpyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 90808218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).