5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one

C13H13ClN2O3S — CID 839833

IUPAC5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCOc1cc(Cl)c(C=C2NC(=S)N(C)C2=O)cc1OC
InChIInChI=1S/C13H13ClN2O3S/c1-16-12(17)9(15-13(16)20)4-7-5-10(18-2)11(19-3)6-8(7)14/h4-6H,1-3H3,(H,15,20)
InChIKeyRFYYPMYETFCXKK-UHFFFAOYSA-N
MW312.78 g/mol
LogP2.04
Rot. Bonds3

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

5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 839833) has the molecular formula C13H13ClN2O3S and a molecular weight of 312.78 g/mol. Its IUPAC name is 5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
PubChem CID839833
Molecular FormulaC13H13ClN2O3S
Molecular Weight312.78 g/mol
Exact Mass312.03
IUPAC Name5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCOc1cc(Cl)c(C=C2NC(=S)N(C)C2=O)cc1OC
InChIInChI=1S/C13H13ClN2O3S/c1-16-12(17)9(15-13(16)20)4-7-5-10(18-2)11(19-3)6-8(7)14/h4-6H,1-3H3,(H,15,20)
InChIKeyRFYYPMYETFCXKK-UHFFFAOYSA-N
XLogP2.04
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.78
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 884257
(5Z)-5-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 2202142
5-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 1343785
(5Z)-5-[(2-bromo-4,5-diethoxyphenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 1020215
(5E)-5-[(2,5-dimethylthiophen-3-yl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 19288027
(5Z)-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 126051696
(5Z)-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 22779751
5-[(3-chlorophenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 71318776
(5Z)-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 2188404
(5Z)-5-[(2-hydroxyphenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 5415539
(5E)-5-[[3-(ethoxymethyl)-4-methoxyphenyl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 19287969
3-ethyl-5-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 804135

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one (CID 839833) is 5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one is COc1cc(Cl)c(C=C2NC(=S)N(C)C2=O)cc1OC.
What is the InChIKey of 5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is RFYYPMYETFCXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3S/c1-16-12(17)9(15-13(16)20)4-7-5-10(18-2)11(19-3)6-8(7)14/h4-6H,1-3H3,(H,15,20).
What are the key properties of 5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one?
5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 312.78 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 839833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).