(5Z)-1-(4-ethoxyphenyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-diazinane-4,6-dione

C17H14N2O3S2 — CID 2226076

IUPAC(5Z)-1-(4-ethoxyphenyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-diazinane-4,6-dione
SMILESCCOc1ccc(N2C(=O)/C(=C\c3cccs3)C(=O)NC2=S)cc1
InChIInChI=1S/C17H14N2O3S2/c1-2-22-12-7-5-11(6-8-12)19-16(21)14(15(20)18-17(19)23)10-13-4-3-9-24-13/h3-10H,2H2,1H3,(H,18,20,23)/b14-10-
InChIKeyGINUOIYBXJCKOP-UVTDQMKNSA-N
MW358.44 g/mol
LogP2.98
Rot. Bonds4

About (5Z)-1-(4-ethoxyphenyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-diazinane-4,6-dione

(5Z)-1-(4-ethoxyphenyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-diazinane-4,6-dione (PubChem CID 2226076) has the molecular formula C17H14N2O3S2 and a molecular weight of 358.44 g/mol. Its IUPAC name is (5Z)-1-(4-ethoxyphenyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5Z)-1-(4-ethoxyphenyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-diazinane-4,6-dione
PubChem CID2226076
Molecular FormulaC17H14N2O3S2
Molecular Weight358.44 g/mol
Exact Mass358.04
IUPAC Name(5Z)-1-(4-ethoxyphenyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-diazinane-4,6-dione
SMILESCCOc1ccc(N2C(=O)/C(=C\c3cccs3)C(=O)NC2=S)cc1
InChIInChI=1S/C17H14N2O3S2/c1-2-22-12-7-5-11(6-8-12)19-16(21)14(15(20)18-17(19)23)10-13-4-3-9-24-13/h3-10H,2H2,1H3,(H,18,20,23)/b14-10-
InChIKeyGINUOIYBXJCKOP-UVTDQMKNSA-N
XLogP2.98
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (5Z)-1-(4-ethoxyphenyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-diazinane-4,6-dione?
The IUPAC name of (5Z)-1-(4-ethoxyphenyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-diazinane-4,6-dione (CID 2226076) is (5Z)-1-(4-ethoxyphenyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5Z)-1-(4-ethoxyphenyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-diazinane-4,6-dione?
The canonical SMILES for (5Z)-1-(4-ethoxyphenyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-diazinane-4,6-dione is CCOc1ccc(N2C(=O)/C(=C\c3cccs3)C(=O)NC2=S)cc1.
What is the InChIKey of (5Z)-1-(4-ethoxyphenyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-diazinane-4,6-dione?
The InChIKey is GINUOIYBXJCKOP-UVTDQMKNSA-N. The full InChI is InChI=1S/C17H14N2O3S2/c1-2-22-12-7-5-11(6-8-12)19-16(21)14(15(20)18-17(19)23)10-13-4-3-9-24-13/h3-10H,2H2,1H3,(H,18,20,23)/b14-10-.
What are the key properties of (5Z)-1-(4-ethoxyphenyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-diazinane-4,6-dione?
(5Z)-1-(4-ethoxyphenyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-diazinane-4,6-dione has a molecular weight of 358.44 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1-(4-ethoxyphenyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-diazinane-4,6-dione is sourced from PubChem (CID 2226076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).