(5Z)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C18H12ClN3O5S — CID 2241204

IUPAC(5Z)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)C(=O)NC1=S
InChIInChI=1S/C18H12ClN3O5S/c1-2-7-21-17(24)13(16(23)20-18(21)28)9-11-4-6-15(27-11)12-5-3-10(22(25)26)8-14(12)19/h2-6,8-9H,1,7H2,(H,20,23,28)/b13-9-
InChIKeySCTAJSLLQREWAF-LCYFTJDESA-N
MW417.83 g/mol
LogP3.32
Rot. Bonds5

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

(5Z)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 2241204) has the molecular formula C18H12ClN3O5S and a molecular weight of 417.83 g/mol. Its IUPAC name is (5Z)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5Z)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID2241204
Molecular FormulaC18H12ClN3O5S
Molecular Weight417.83 g/mol
Exact Mass417.02
IUPAC Name(5Z)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)C(=O)NC1=S
InChIInChI=1S/C18H12ClN3O5S/c1-2-7-21-17(24)13(16(23)20-18(21)28)9-11-4-6-15(27-11)12-5-3-10(22(25)26)8-14(12)19/h2-6,8-9H,1,7H2,(H,20,23,28)/b13-9-
InChIKeySCTAJSLLQREWAF-LCYFTJDESA-N
XLogP3.32
TPSA105.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.83
LogP ≤ 53.32
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': 'isolated_alkene', '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'}

Analyze (5Z)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5Z)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 2241204) is (5Z)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5Z)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5Z)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is C=CCN1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)C(=O)NC1=S.
What is the InChIKey of (5Z)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is SCTAJSLLQREWAF-LCYFTJDESA-N. The full InChI is InChI=1S/C18H12ClN3O5S/c1-2-7-21-17(24)13(16(23)20-18(21)28)9-11-4-6-15(27-11)12-5-3-10(22(25)26)8-14(12)19/h2-6,8-9H,1,7H2,(H,20,23,28)/b13-9-.
What are the key properties of (5Z)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5Z)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 417.83 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 2241204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).