(5Z)-5-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-3-(4-propan-2-ylphenyl)-2-sulfanylideneimidazolidin-4-one

C22H22N2O4S — CID 24510286

IUPAC(5Z)-5-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-3-(4-propan-2-ylphenyl)-2-sulfanylideneimidazolidin-4-one
SMILESCOc1cc(/C=C2\NC(=S)N(c3ccc(C(C)C)cc3)C2=O)cc2c1OCCO2
InChIInChI=1S/C22H22N2O4S/c1-13(2)15-4-6-16(7-5-15)24-21(25)17(23-22(24)29)10-14-11-18(26-3)20-19(12-14)27-8-9-28-20/h4-7,10-13H,8-9H2,1-3H3,(H,23,29)/b17-10-
InChIKeyNMYJUQKOPOXIGM-YVLHZVERSA-N
MW410.50 g/mol
LogP3.85
Rot. Bonds4

About (5Z)-5-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-3-(4-propan-2-ylphenyl)-2-sulfanylideneimidazolidin-4-one

(5Z)-5-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-3-(4-propan-2-ylphenyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 24510286) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is (5Z)-5-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-3-(4-propan-2-ylphenyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-3-(4-propan-2-ylphenyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID24510286
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Name(5Z)-5-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-3-(4-propan-2-ylphenyl)-2-sulfanylideneimidazolidin-4-one
SMILESCOc1cc(/C=C2\NC(=S)N(c3ccc(C(C)C)cc3)C2=O)cc2c1OCCO2
InChIInChI=1S/C22H22N2O4S/c1-13(2)15-4-6-16(7-5-15)24-21(25)17(23-22(24)29)10-14-11-18(26-3)20-19(12-14)27-8-9-28-20/h4-7,10-13H,8-9H2,1-3H3,(H,23,29)/b17-10-
InChIKeyNMYJUQKOPOXIGM-YVLHZVERSA-N
XLogP3.85
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-3-(4-propan-2-ylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 24510269
(5Z)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-3-(4-propan-2-ylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 24510270
(5E)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126254455
(5E)-5-[(4-methylphenyl)methylidene]-3-(4-propan-2-ylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 24510262
(5E)-5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126240923
(5E)-5-[(3-fluorophenyl)methylidene]-3-(4-propan-2-ylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 26495085
(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126237884
(5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126227219
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 16559516
(5E)-5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-(4-chlorophenyl)imidazolidine-2,4-dione
CID 126234498
(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 46246826
methyl 2-[4-[[4,6-dioxo-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 1358016

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-3-(4-propan-2-ylphenyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-5-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-3-(4-propan-2-ylphenyl)-2-sulfanylideneimidazolidin-4-one (CID 24510286) is (5Z)-5-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-3-(4-propan-2-ylphenyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-3-(4-propan-2-ylphenyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-5-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-3-(4-propan-2-ylphenyl)-2-sulfanylideneimidazolidin-4-one is COc1cc(/C=C2\NC(=S)N(c3ccc(C(C)C)cc3)C2=O)cc2c1OCCO2.
What is the InChIKey of (5Z)-5-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-3-(4-propan-2-ylphenyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is NMYJUQKOPOXIGM-YVLHZVERSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-13(2)15-4-6-16(7-5-15)24-21(25)17(23-22(24)29)10-14-11-18(26-3)20-19(12-14)27-8-9-28-20/h4-7,10-13H,8-9H2,1-3H3,(H,23,29)/b17-10-.
What are the key properties of (5Z)-5-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-3-(4-propan-2-ylphenyl)-2-sulfanylideneimidazolidin-4-one?
(5Z)-5-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-3-(4-propan-2-ylphenyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 410.50 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-3-(4-propan-2-ylphenyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 24510286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).