1-(2,3-dichlorophenyl)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C20H16Cl2N4O4S — CID 3497077

IUPAC1-(2,3-dichlorophenyl)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(c2cccc(Cl)c2Cl)C(=O)C1=CN1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C20H16Cl2N4O4S/c21-13-3-1-4-14(16(13)22)26-18(28)12(17(27)23-20(26)31)11-24-6-8-25(9-7-24)19(29)15-5-2-10-30-15/h1-5,10-11H,6-9H2,(H,23,27,31)
InChIKeyCDJFXQQVGOIRJT-UHFFFAOYSA-N
MW479.35 g/mol
LogP2.68
Rot. Bonds3

About 1-(2,3-dichlorophenyl)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

1-(2,3-dichlorophenyl)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 3497077) has the molecular formula C20H16Cl2N4O4S and a molecular weight of 479.35 g/mol. Its IUPAC name is 1-(2,3-dichlorophenyl)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1-(2,3-dichlorophenyl)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID3497077
Molecular FormulaC20H16Cl2N4O4S
Molecular Weight479.35 g/mol
Exact Mass478.03
IUPAC Name1-(2,3-dichlorophenyl)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(c2cccc(Cl)c2Cl)C(=O)C1=CN1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C20H16Cl2N4O4S/c21-13-3-1-4-14(16(13)22)26-18(28)12(17(27)23-20(26)31)11-24-6-8-25(9-7-24)19(29)15-5-2-10-30-15/h1-5,10-11H,6-9H2,(H,23,27,31)
InChIKeyCDJFXQQVGOIRJT-UHFFFAOYSA-N
XLogP2.68
TPSA86.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.35
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(5Z)-1-(2-fluorophenyl)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 99889423
(5E)-1-(4-chlorophenyl)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 982199
(5E)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 73253712
[4-(2,3-dichlorophenyl)piperazin-1-yl]-(furan-2-yl)methanone
CID 113080480
[4-(2,6-dichlorobenzoyl)piperazin-1-yl]-(furan-2-yl)methanone
CID 7342085
(5E)-1-(2,3-dichlorophenyl)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126114223
[4-(8-chloronaphthalen-1-yl)sulfonylpiperazin-1-yl]-(furan-2-yl)methanone
CID 3264511
(5E)-1-(2,3-dichlorophenyl)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1344229
5-chloro-1'-(furan-2-carbonyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one
CID 24716812
1-(4-bromophenyl)-5-(piperidin-1-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1301129
2-(2,3-dichlorophenoxy)-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one
CID 17249638
azepan-1-yl(furan-2-yl)methanone
CID 5200992

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dichlorophenyl)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1-(2,3-dichlorophenyl)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 3497077) is 1-(2,3-dichlorophenyl)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1-(2,3-dichlorophenyl)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1-(2,3-dichlorophenyl)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)N(c2cccc(Cl)c2Cl)C(=O)C1=CN1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of 1-(2,3-dichlorophenyl)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is CDJFXQQVGOIRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N4O4S/c21-13-3-1-4-14(16(13)22)26-18(28)12(17(27)23-20(26)31)11-24-6-8-25(9-7-24)19(29)15-5-2-10-30-15/h1-5,10-11H,6-9H2,(H,23,27,31).
What are the key properties of 1-(2,3-dichlorophenyl)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
1-(2,3-dichlorophenyl)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 479.35 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dichlorophenyl)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 3497077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).