5-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C15H7Cl2N3O5S — CID 1357036

IUPAC5-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=Cc1ccc(-c2cc(Cl)c([N+](=O)[O-])cc2Cl)o1
InChIInChI=1S/C15H7Cl2N3O5S/c16-9-5-11(20(23)24)10(17)4-7(9)12-2-1-6(25-12)3-8-13(21)18-15(26)19-14(8)22/h1-5H,(H2,18,19,21,22,26)
InChIKeyJJACNKUPQDIRNF-UHFFFAOYSA-N
MW412.21 g/mol
LogP3.08
Rot. Bonds3

About 5-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 1357036) has the molecular formula C15H7Cl2N3O5S and a molecular weight of 412.21 g/mol. Its IUPAC name is 5-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID1357036
Molecular FormulaC15H7Cl2N3O5S
Molecular Weight412.21 g/mol
Exact Mass410.95
IUPAC Name5-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=Cc1ccc(-c2cc(Cl)c([N+](=O)[O-])cc2Cl)o1
InChIInChI=1S/C15H7Cl2N3O5S/c16-9-5-11(20(23)24)10(17)4-7(9)12-2-1-6(25-12)3-8-13(21)18-15(26)19-14(8)22/h1-5H,(H2,18,19,21,22,26)
InChIKeyJJACNKUPQDIRNF-UHFFFAOYSA-N
XLogP3.08
TPSA114.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.21
LogP ≤ 53.08
H-Bond Donors ≤ 52
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-{[5-(4-nitrophenyl)furan-2-yl]methylidene}-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
CID 698872
5-[5-(2-Chloro-4-nitro-phenyl)-furan-2-ylmethylene]-2-thioxo-thiazolidin-4-one
CID 1379743
(5Z)-1-(4-chlorophenyl)-5-{[5-(4-nitrophenyl)furan-2-yl]methylidene}-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
CID 1363846
5-{[5-(2-Chloro-4-nitrophenyl)-2-furyl]methylene}-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 2243859
5-{[5-(2,5-dichloro-4-nitrophenyl)-2-furyl]methylene}-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 1336551
5-{[5-(2-chloro-4-nitrophenyl)-2-furyl]methylene}-1-methyl-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 2254480
5-{[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene}-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
CID 1105432
(5E)-5-{[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene}-2-thioxoimidazolidin-4-one
CID 838169
1-allyl-5-{[5-(2-chloro-4-nitrophenyl)-2-furyl]methylene}-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
CID 2241204
(5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 124443002
(5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124443361
(5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 125920010

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 1357036) is 5-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)NC(=O)C1=Cc1ccc(-c2cc(Cl)c([N+](=O)[O-])cc2Cl)o1.
What is the InChIKey of 5-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is JJACNKUPQDIRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7Cl2N3O5S/c16-9-5-11(20(23)24)10(17)4-7(9)12-2-1-6(25-12)3-8-13(21)18-15(26)19-14(8)22/h1-5H,(H2,18,19,21,22,26).
What are the key properties of 5-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 412.21 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 1357036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).