(3Z)-3-[[4-(2-methyl-3-phenylprop-2-enylidene)-5-oxo-2-sulfanylideneimidazolidin-1-yl]methylidene]chromene-2,4-dione

C23H16N2O4S — CID 3004526

IUPAC(3Z)-3-[[4-(2-methyl-3-phenylprop-2-enylidene)-5-oxo-2-sulfanylideneimidazolidin-1-yl]methylidene]chromene-2,4-dione
SMILESCC(=Cc1ccccc1)C=C1NC(=S)N(/C=C2\C(=O)Oc3ccccc3C2=O)C1=O
InChIInChI=1S/C23H16N2O4S/c1-14(11-15-7-3-2-4-8-15)12-18-21(27)25(23(30)24-18)13-17-20(26)16-9-5-6-10-19(16)29-22(17)28/h2-13H,1H3,(H,24,30)/b14-11?,17-13-,18-12?
InChIKeyODHKGBNZWOWHQJ-SXWGIQIRSA-N
MW416.46 g/mol
LogP3.38
Rot. Bonds3

About (3Z)-3-[[4-(2-methyl-3-phenylprop-2-enylidene)-5-oxo-2-sulfanylideneimidazolidin-1-yl]methylidene]chromene-2,4-dione

(3Z)-3-[[4-(2-methyl-3-phenylprop-2-enylidene)-5-oxo-2-sulfanylideneimidazolidin-1-yl]methylidene]chromene-2,4-dione (PubChem CID 3004526) has the molecular formula C23H16N2O4S and a molecular weight of 416.46 g/mol. Its IUPAC name is (3Z)-3-[[4-(2-methyl-3-phenylprop-2-enylidene)-5-oxo-2-sulfanylideneimidazolidin-1-yl]methylidene]chromene-2,4-dione.

Molecular Properties

Compound Name(3Z)-3-[[4-(2-methyl-3-phenylprop-2-enylidene)-5-oxo-2-sulfanylideneimidazolidin-1-yl]methylidene]chromene-2,4-dione
PubChem CID3004526
Molecular FormulaC23H16N2O4S
Molecular Weight416.46 g/mol
Exact Mass416.08
IUPAC Name(3Z)-3-[[4-(2-methyl-3-phenylprop-2-enylidene)-5-oxo-2-sulfanylideneimidazolidin-1-yl]methylidene]chromene-2,4-dione
SMILESCC(=Cc1ccccc1)C=C1NC(=S)N(/C=C2\C(=O)Oc3ccccc3C2=O)C1=O
InChIInChI=1S/C23H16N2O4S/c1-14(11-15-7-3-2-4-8-15)12-18-21(27)25(23(30)24-18)13-17-20(26)16-9-5-6-10-19(16)29-22(17)28/h2-13H,1H3,(H,24,30)/b14-11?,17-13-,18-12?
InChIKeyODHKGBNZWOWHQJ-SXWGIQIRSA-N
XLogP3.38
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[4-(2-methyl-3-phenylprop-2-enylidene)-5-oxo-2-sulfanylideneimidazolidin-1-yl]methylidene]chromene-2,4-dione?
The IUPAC name of (3Z)-3-[[4-(2-methyl-3-phenylprop-2-enylidene)-5-oxo-2-sulfanylideneimidazolidin-1-yl]methylidene]chromene-2,4-dione (CID 3004526) is (3Z)-3-[[4-(2-methyl-3-phenylprop-2-enylidene)-5-oxo-2-sulfanylideneimidazolidin-1-yl]methylidene]chromene-2,4-dione.
What is the SMILES notation for (3Z)-3-[[4-(2-methyl-3-phenylprop-2-enylidene)-5-oxo-2-sulfanylideneimidazolidin-1-yl]methylidene]chromene-2,4-dione?
The canonical SMILES for (3Z)-3-[[4-(2-methyl-3-phenylprop-2-enylidene)-5-oxo-2-sulfanylideneimidazolidin-1-yl]methylidene]chromene-2,4-dione is CC(=Cc1ccccc1)C=C1NC(=S)N(/C=C2\C(=O)Oc3ccccc3C2=O)C1=O.
What is the InChIKey of (3Z)-3-[[4-(2-methyl-3-phenylprop-2-enylidene)-5-oxo-2-sulfanylideneimidazolidin-1-yl]methylidene]chromene-2,4-dione?
The InChIKey is ODHKGBNZWOWHQJ-SXWGIQIRSA-N. The full InChI is InChI=1S/C23H16N2O4S/c1-14(11-15-7-3-2-4-8-15)12-18-21(27)25(23(30)24-18)13-17-20(26)16-9-5-6-10-19(16)29-22(17)28/h2-13H,1H3,(H,24,30)/b14-11?,17-13-,18-12?.
What are the key properties of (3Z)-3-[[4-(2-methyl-3-phenylprop-2-enylidene)-5-oxo-2-sulfanylideneimidazolidin-1-yl]methylidene]chromene-2,4-dione?
(3Z)-3-[[4-(2-methyl-3-phenylprop-2-enylidene)-5-oxo-2-sulfanylideneimidazolidin-1-yl]methylidene]chromene-2,4-dione has a molecular weight of 416.46 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[4-(2-methyl-3-phenylprop-2-enylidene)-5-oxo-2-sulfanylideneimidazolidin-1-yl]methylidene]chromene-2,4-dione is sourced from PubChem (CID 3004526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).