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

C18H22N2O4S — CID 6159620

IUPAC(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-1-methyl-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
SMILESCOc1ccc(/C=C2/C(=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/b15-9-
InChIKeyKDKDUATVJYPCIV-DHDCSXOGSA-N
MW362.45 g/mol
LogP2.28
Rot. Bonds5

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

(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-1-methyl-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 6159620) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is (5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-1-methyl-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-1-methyl-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID6159620
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Name(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-1-methyl-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
SMILESCOc1ccc(/C=C2/C(=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/b15-9-
InChIKeyKDKDUATVJYPCIV-DHDCSXOGSA-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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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-1-methyl-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-1-methyl-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one (CID 6159620) is (5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-1-methyl-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-1-methyl-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-1-methyl-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one is COc1ccc(/C=C2/C(=O)N(CC3CCCO3)C(=S)N2C)c(OC)c1.
What is the InChIKey of (5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-1-methyl-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is KDKDUATVJYPCIV-DHDCSXOGSA-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/b15-9-.
What are the key properties of (5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-1-methyl-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one?
(5Z)-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 (5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-1-methyl-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 6159620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).