5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C12H7ClN2O4S — CID 867939

IUPAC5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=Cc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C12H7ClN2O4S/c13-7-3-9-8(18-4-19-9)2-5(7)1-6-10(16)14-12(20)15-11(6)17/h1-3H,4H2,(H2,14,15,16,17,20)
InChIKeyGODVXNYWVFKCJX-UHFFFAOYSA-N
MW310.72 g/mol
LogP0.98
Rot. Bonds1

About 5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 867939) has the molecular formula C12H7ClN2O4S and a molecular weight of 310.72 g/mol. Its IUPAC name is 5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID867939
Molecular FormulaC12H7ClN2O4S
Molecular Weight310.72 g/mol
Exact Mass309.98
IUPAC Name5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=Cc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C12H7ClN2O4S/c13-7-3-9-8(18-4-19-9)2-5(7)1-6-10(16)14-12(20)15-11(6)17/h1-3H,4H2,(H2,14,15,16,17,20)
InChIKeyGODVXNYWVFKCJX-UHFFFAOYSA-N
XLogP0.98
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.72
LogP ≤ 50.98
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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Related Compounds

5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1359989
5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2844239
5-[[4-(1,3-benzodioxol-5-yl)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 25067968
2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]indene-1,3-dione
CID 126397583
5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-prop-2-enylimidazolidine-2,4-dione
CID 955524
[(5Z)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]carbamic acid
CID 137060075
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
CID 745585
5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135479134
5-[[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 99130446
(5Z)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 135411703
(5E)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5287127
4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(2-chloro-5-iodophenyl)-1H-imidazol-5-one
CID 135478451

Frequently Asked Questions

What is the IUPAC name of 5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 867939) is 5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)NC(=O)C1=Cc1cc2c(cc1Cl)OCO2.
What is the InChIKey of 5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is GODVXNYWVFKCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClN2O4S/c13-7-3-9-8(18-4-19-9)2-5(7)1-6-10(16)14-12(20)15-11(6)17/h1-3H,4H2,(H2,14,15,16,17,20).
What are the key properties of 5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 310.72 g/mol, XLogP of 0.98, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 867939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).