5-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C24H18N2O3S — CID 50872420

IUPAC5-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC/C(C=C1C(=O)N(c2ccccc2)C(=S)N(c2ccccc2)C1=O)=C\c1ccco1
InChIInChI=1S/C24H18N2O3S/c1-17(15-20-13-8-14-29-20)16-21-22(27)25(18-9-4-2-5-10-18)24(30)26(23(21)28)19-11-6-3-7-12-19/h2-16H,1H3/b17-15+
InChIKeyHVLDCUWFDDYKHM-BMRADRMJSA-N
MW414.49 g/mol
LogP4.97
Rot. Bonds4

About 5-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 50872420) has the molecular formula C24H18N2O3S and a molecular weight of 414.49 g/mol. Its IUPAC name is 5-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID50872420
Molecular FormulaC24H18N2O3S
Molecular Weight414.49 g/mol
Exact Mass414.10
IUPAC Name5-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC/C(C=C1C(=O)N(c2ccccc2)C(=S)N(c2ccccc2)C1=O)=C\c1ccco1
InChIInChI=1S/C24H18N2O3S/c1-17(15-20-13-8-14-29-20)16-21-22(27)25(18-9-4-2-5-10-18)24(30)26(23(21)28)19-11-6-3-7-12-19/h2-16H,1H3/b17-15+
InChIKeyHVLDCUWFDDYKHM-BMRADRMJSA-N
XLogP4.97
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(furan-2-ylmethylidene)-1,3-diphenyl-2-sulfanylideneimidazolidin-4-one
CID 936275
(5Z)-5-(furan-2-ylmethylidene)-1-(2-methoxyethyl)-3-phenyl-1,3-diazinane-2,4,6-trione
CID 126021521
2-[(5Z)-5-[(Z)-3-(furan-2-yl)-2-methylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2287333
(5Z)-5-[(Z)-3-(furan-2-yl)-2-methylprop-2-enylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 1318222
5-(dimethylaminomethylidene)-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3648464
(5E)-5-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one
CID 19547167
5-(furan-2-ylmethylidene)-1-phenyl-2-sulfanylideneimidazolidin-4-one
CID 173085736
1,3-diphenyl-5-[[4-(N-phenylanilino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 15597362
5-[(3,5-dihydroxyphenyl)methylidene]-1-[2-[5-[(3,5-dihydroxyphenyl)methylidene]-4,6-dioxo-3-phenyl-2-sulfanylidene-1,3-diazinan-1-yl]phenyl]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3869177
1-(4-bromophenyl)-5-[(4-hydroxyphenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6750746
(2Z)-2-(furan-2-ylmethylidene)-3-oxobutanoic acid
CID 18595236
[(1Z,3E)-1-chloro-4-(furan-2-yl)-3-methylbuta-1,3-dienyl] acetate
CID 42612904

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 50872420) is 5-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione is C/C(C=C1C(=O)N(c2ccccc2)C(=S)N(c2ccccc2)C1=O)=C\c1ccco1.
What is the InChIKey of 5-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is HVLDCUWFDDYKHM-BMRADRMJSA-N. The full InChI is InChI=1S/C24H18N2O3S/c1-17(15-20-13-8-14-29-20)16-21-22(27)25(18-9-4-2-5-10-18)24(30)26(23(21)28)19-11-6-3-7-12-19/h2-16H,1H3/b17-15+.
What are the key properties of 5-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 414.49 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 50872420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).