5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one

C22H24N2O4S — CID 4057870

IUPAC5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCCOc1ccc(N2C(=O)C(=Cc3cc(OC)c(OC)cc3C)N(C)C2=S)cc1
InChIInChI=1S/C22H24N2O4S/c1-6-28-17-9-7-16(8-10-17)24-21(25)18(23(3)22(24)29)12-15-13-20(27-5)19(26-4)11-14(15)2/h7-13H,6H2,1-5H3
InChIKeyBWDLAGGEIZQRFL-UHFFFAOYSA-N
MW412.51 g/mol
LogP4.02
Rot. Bonds6

About 5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one

5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 4057870) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is 5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one
PubChem CID4057870
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Name5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCCOc1ccc(N2C(=O)C(=Cc3cc(OC)c(OC)cc3C)N(C)C2=S)cc1
InChIInChI=1S/C22H24N2O4S/c1-6-28-17-9-7-16(8-10-17)24-21(25)18(23(3)22(24)29)12-15-13-20(27-5)19(26-4)11-14(15)2/h7-13H,6H2,1-5H3
InChIKeyBWDLAGGEIZQRFL-UHFFFAOYSA-N
XLogP4.02
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 54.02
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

(5Z)-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]imidazolidin-4-one
CID 126043382
(5Z)-5-[(2-bromo-4,5-diethoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126047186
(5Z)-3-(4-ethoxyphenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126046565
3-(4-ethoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 1312699
(5Z)-5-[(5-ethoxy-4-methoxy-2-methylphenyl)methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126042097
(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126037187
(5Z)-5-[(2,4-diethoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 126040120
(5Z)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126044239
2-[2-[[1-(4-ethoxyphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]acetic acid
CID 1291385
methyl 2-[(5Z)-5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126068471
(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126046718
(5Z)-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 126051696

Frequently Asked Questions

What is the IUPAC name of 5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one (CID 4057870) is 5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one is CCOc1ccc(N2C(=O)C(=Cc3cc(OC)c(OC)cc3C)N(C)C2=S)cc1.
What is the InChIKey of 5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is BWDLAGGEIZQRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-6-28-17-9-7-16(8-10-17)24-21(25)18(23(3)22(24)29)12-15-13-20(27-5)19(26-4)11-14(15)2/h7-13H,6H2,1-5H3.
What are the key properties of 5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one?
5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 412.51 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 4057870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).