5-[[5-[4-chloro-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C16H8ClF3N2O3S — CID 66554114

IUPAC5-[[5-[4-chloro-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=Cc1ccc(-c2ccc(Cl)cc2C(F)(F)F)o1
InChIInChI=1S/C16H8ClF3N2O3S/c17-7-1-3-9(11(5-7)16(18,19)20)12-4-2-8(25-12)6-10-13(23)21-15(26)22-14(10)24/h1-6H,(H2,21,22,23,24,26)
InChIKeyAEECRSTYKAOCRD-UHFFFAOYSA-N
MW400.77 g/mol
LogP3.53
Rot. Bonds2

About 5-[[5-[4-chloro-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[[5-[4-chloro-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 66554114) has the molecular formula C16H8ClF3N2O3S and a molecular weight of 400.77 g/mol. Its IUPAC name is 5-[[5-[4-chloro-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[[5-[4-chloro-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID66554114
Molecular FormulaC16H8ClF3N2O3S
Molecular Weight400.77 g/mol
Exact Mass399.99
IUPAC Name5-[[5-[4-chloro-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=Cc1ccc(-c2ccc(Cl)cc2C(F)(F)F)o1
InChIInChI=1S/C16H8ClF3N2O3S/c17-7-1-3-9(11(5-7)16(18,19)20)12-4-2-8(25-12)6-10-13(23)21-15(26)22-14(10)24/h1-6H,(H2,21,22,23,24,26)
InChIKeyAEECRSTYKAOCRD-UHFFFAOYSA-N
XLogP3.53
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.77
LogP ≤ 53.53
H-Bond Donors ≤ 52
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-[[5-[3-methyl-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 59122719
5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1102775
(3E)-6-chloro-3-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one
CID 66553955
(3Z)-6-chloro-3-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-1H-indol-2-one
CID 18270118
5-[[5-(3-aminophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 73389287
6-chloro-3-[(5-chlorofuran-2-yl)methylidene]-1H-indol-2-one
CID 70190219
5-[[5-(4-fluoro-2-hydroxyphenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 24856274
4-[(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 126196229
(5E)-1-(4-chlorophenyl)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124680429
6-[5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]hexanoic acid
CID 91403696
sodium 5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-sulfonate
CID 23676672
3-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-chloro-1H-indol-2-one
CID 4838804

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[4-chloro-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[[5-[4-chloro-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 66554114) is 5-[[5-[4-chloro-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[[5-[4-chloro-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[[5-[4-chloro-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)NC(=O)C1=Cc1ccc(-c2ccc(Cl)cc2C(F)(F)F)o1.
What is the InChIKey of 5-[[5-[4-chloro-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is AEECRSTYKAOCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8ClF3N2O3S/c17-7-1-3-9(11(5-7)16(18,19)20)12-4-2-8(25-12)6-10-13(23)21-15(26)22-14(10)24/h1-6H,(H2,21,22,23,24,26).
What are the key properties of 5-[[5-[4-chloro-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[[5-[4-chloro-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 400.77 g/mol, XLogP of 3.53, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[4-chloro-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 66554114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).