5-[3-(6-chloro-4-oxochromen-3-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C16H9ClN2O4S — CID 3709389

IUPAC5-[3-(6-chloro-4-oxochromen-3-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=CC=Cc1coc2ccc(Cl)cc2c1=O
InChIInChI=1S/C16H9ClN2O4S/c17-9-4-5-12-11(6-9)13(20)8(7-23-12)2-1-3-10-14(21)18-16(24)19-15(10)22/h1-7H,(H2,18,19,21,22,24)
InChIKeyWAOOFCOVWWPDGX-UHFFFAOYSA-N
MW360.78 g/mol
LogP1.92
Rot. Bonds2

About 5-[3-(6-chloro-4-oxochromen-3-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[3-(6-chloro-4-oxochromen-3-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 3709389) has the molecular formula C16H9ClN2O4S and a molecular weight of 360.78 g/mol. Its IUPAC name is 5-[3-(6-chloro-4-oxochromen-3-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[3-(6-chloro-4-oxochromen-3-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID3709389
Molecular FormulaC16H9ClN2O4S
Molecular Weight360.78 g/mol
Exact Mass360.00
IUPAC Name5-[3-(6-chloro-4-oxochromen-3-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=CC=Cc1coc2ccc(Cl)cc2c1=O
InChIInChI=1S/C16H9ClN2O4S/c17-9-4-5-12-11(6-9)13(20)8(7-23-12)2-1-3-10-14(21)18-16(24)19-15(10)22/h1-7H,(H2,18,19,21,22,24)
InChIKeyWAOOFCOVWWPDGX-UHFFFAOYSA-N
XLogP1.92
TPSA88.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.78
LogP ≤ 51.92
H-Bond Donors ≤ 52
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 5-[3-(6-chloro-4-oxochromen-3-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[3-(6-chloro-4-oxochromen-3-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 3709389) is 5-[3-(6-chloro-4-oxochromen-3-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[3-(6-chloro-4-oxochromen-3-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[3-(6-chloro-4-oxochromen-3-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)NC(=O)C1=CC=Cc1coc2ccc(Cl)cc2c1=O.
What is the InChIKey of 5-[3-(6-chloro-4-oxochromen-3-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is WAOOFCOVWWPDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClN2O4S/c17-9-4-5-12-11(6-9)13(20)8(7-23-12)2-1-3-10-14(21)18-16(24)19-15(10)22/h1-7H,(H2,18,19,21,22,24).
What are the key properties of 5-[3-(6-chloro-4-oxochromen-3-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[3-(6-chloro-4-oxochromen-3-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 360.78 g/mol, XLogP of 1.92, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(6-chloro-4-oxochromen-3-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 3709389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).