5-[(2,4-dimethoxyphenyl)methylidene]-1-methyl-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one

C18H22N2O4S — CID 4595024

IUPAC5-[(2,4-dimethoxyphenyl)methylidene]-1-methyl-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
SMILESCOc1ccc(C=C2C(=O)N(CC3CCCO3)C(=S)N2C)c(OC)c1
InChIInChI=1S/C18H22N2O4S/c1-19-15(9-12-6-7-13(22-2)10-16(12)23-3)17(21)20(18(19)25)11-14-5-4-8-24-14/h6-7,9-10,14H,4-5,8,11H2,1-3H3
InChIKeyKDKDUATVJYPCIV-UHFFFAOYSA-N
MW362.45 g/mol
LogP2.28
Rot. Bonds5

About 5-[(2,4-dimethoxyphenyl)methylidene]-1-methyl-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one

5-[(2,4-dimethoxyphenyl)methylidene]-1-methyl-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 4595024) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is 5-[(2,4-dimethoxyphenyl)methylidene]-1-methyl-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name5-[(2,4-dimethoxyphenyl)methylidene]-1-methyl-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID4595024
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Name5-[(2,4-dimethoxyphenyl)methylidene]-1-methyl-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
SMILESCOc1ccc(C=C2C(=O)N(CC3CCCO3)C(=S)N2C)c(OC)c1
InChIInChI=1S/C18H22N2O4S/c1-19-15(9-12-6-7-13(22-2)10-16(12)23-3)17(21)20(18(19)25)11-14-5-4-8-24-14/h6-7,9-10,14H,4-5,8,11H2,1-3H3
InChIKeyKDKDUATVJYPCIV-UHFFFAOYSA-N
XLogP2.28
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 52.28
H-Bond Donors ≤ 50
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

(5E)-5-[(2,4-dimethoxyphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylideneimidazolidin-4-one
CID 838600
(5Z)-5-[(5-chloro-2,4-dimethoxyphenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126090574
5-[(2,4-diethoxyphenyl)methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 898699
(5Z)-5-[(2,4-dimethoxy-3-methylphenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 6516024
(5E)-5-[(2,4-dimethoxy-3-methylphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylideneimidazolidin-4-one
CID 1021597
2-[(2,4-dimethoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 2857230
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylideneimidazolidin-4-one
CID 98652750
2-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 3552252
(5Z)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126084921
N-(2,4-dimethoxyphenyl)-5-oxo-1-(oxolan-2-ylmethyl)pyrrolidine-3-carboxamide
CID 113182761
(5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 92952437
(5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2132000

Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-dimethoxyphenyl)methylidene]-1-methyl-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 5-[(2,4-dimethoxyphenyl)methylidene]-1-methyl-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one (CID 4595024) is 5-[(2,4-dimethoxyphenyl)methylidene]-1-methyl-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 5-[(2,4-dimethoxyphenyl)methylidene]-1-methyl-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 5-[(2,4-dimethoxyphenyl)methylidene]-1-methyl-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one is COc1ccc(C=C2C(=O)N(CC3CCCO3)C(=S)N2C)c(OC)c1.
What is the InChIKey of 5-[(2,4-dimethoxyphenyl)methylidene]-1-methyl-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is KDKDUATVJYPCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-19-15(9-12-6-7-13(22-2)10-16(12)23-3)17(21)20(18(19)25)11-14-5-4-8-24-14/h6-7,9-10,14H,4-5,8,11H2,1-3H3.
What are the key properties of 5-[(2,4-dimethoxyphenyl)methylidene]-1-methyl-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one?
5-[(2,4-dimethoxyphenyl)methylidene]-1-methyl-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 362.45 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-dimethoxyphenyl)methylidene]-1-methyl-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 4595024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).