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

C18H13N3O5S — CID 2170126

IUPAC(5Z)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)NC1=S
InChIInChI=1S/C18H13N3O5S/c1-2-9-20-17(23)13(16(22)19-18(20)27)10-11-7-8-15(26-11)12-5-3-4-6-14(12)21(24)25/h2-8,10H,1,9H2,(H,19,22,27)/b13-10-
InChIKeyXISSNNSICYEOKN-RAXLEYEMSA-N
MW383.39 g/mol
LogP2.67
Rot. Bonds5

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

(5Z)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 2170126) has the molecular formula C18H13N3O5S and a molecular weight of 383.39 g/mol. Its IUPAC name is (5Z)-5-[[5-(2-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-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID2170126
Molecular FormulaC18H13N3O5S
Molecular Weight383.39 g/mol
Exact Mass383.06
IUPAC Name(5Z)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)NC1=S
InChIInChI=1S/C18H13N3O5S/c1-2-9-20-17(23)13(16(22)19-18(20)27)10-11-7-8-15(26-11)12-5-3-4-6-14(12)21(24)25/h2-8,10H,1,9H2,(H,19,22,27)/b13-10-
InChIKeyXISSNNSICYEOKN-RAXLEYEMSA-N
XLogP2.67
TPSA105.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.39
LogP ≤ 52.67
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'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[5-(2-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-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 2170126) is (5Z)-5-[[5-(2-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-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-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is C=CCN1C(=O)/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)NC1=S.
What is the InChIKey of (5Z)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is XISSNNSICYEOKN-RAXLEYEMSA-N. The full InChI is InChI=1S/C18H13N3O5S/c1-2-9-20-17(23)13(16(22)19-18(20)27)10-11-7-8-15(26-11)12-5-3-4-6-14(12)21(24)25/h2-8,10H,1,9H2,(H,19,22,27)/b13-10-.
What are the key properties of (5Z)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5Z)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 383.39 g/mol, XLogP of 2.67, 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-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 2170126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).