(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one

C17H20N2O4S — CID 6529568

IUPAC(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
SMILESCOc1ccc(/C=C2\NC(=S)N(CC3CCCO3)C2=O)c(OC)c1
InChIInChI=1S/C17H20N2O4S/c1-21-12-6-5-11(15(9-12)22-2)8-14-16(20)19(17(24)18-14)10-13-4-3-7-23-13/h5-6,8-9,13H,3-4,7,10H2,1-2H3,(H,18,24)/b14-8-
InChIKeyIAHWWXFUQYOXKT-ZSOIEALJSA-N
MW348.42 g/mol
LogP1.94
Rot. Bonds5

About (5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one

(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 6529568) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is (5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID6529568
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Name(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
SMILESCOc1ccc(/C=C2\NC(=S)N(CC3CCCO3)C2=O)c(OC)c1
InChIInChI=1S/C17H20N2O4S/c1-21-12-6-5-11(15(9-12)22-2)8-14-16(20)19(17(24)18-14)10-13-4-3-7-23-13/h5-6,8-9,13H,3-4,7,10H2,1-2H3,(H,18,24)/b14-8-
InChIKeyIAHWWXFUQYOXKT-ZSOIEALJSA-N
XLogP1.94
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 51.94
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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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one (CID 6529568) is (5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one is COc1ccc(/C=C2\NC(=S)N(CC3CCCO3)C2=O)c(OC)c1.
What is the InChIKey of (5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is IAHWWXFUQYOXKT-ZSOIEALJSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-21-12-6-5-11(15(9-12)22-2)8-14-16(20)19(17(24)18-14)10-13-4-3-7-23-13/h5-6,8-9,13H,3-4,7,10H2,1-2H3,(H,18,24)/b14-8-.
What are the key properties of (5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one?
(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 348.42 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 6529568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).