5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one

C19H23ClN2O3S — CID 3498341

IUPAC5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCCOc1cc(C=C2C(=O)N(C3CCCCC3)C(=S)N2C)cc(Cl)c1O
InChIInChI=1S/C19H23ClN2O3S/c1-3-25-16-11-12(9-14(20)17(16)23)10-15-18(24)22(19(26)21(15)2)13-7-5-4-6-8-13/h9-11,13,23H,3-8H2,1-2H3
InChIKeyQKYWMOSFXOPJTH-UHFFFAOYSA-N
MW394.92 g/mol
LogP4.18
Rot. Bonds4

About 5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one

5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 3498341) has the molecular formula C19H23ClN2O3S and a molecular weight of 394.92 g/mol. Its IUPAC name is 5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one
PubChem CID3498341
Molecular FormulaC19H23ClN2O3S
Molecular Weight394.92 g/mol
Exact Mass394.11
IUPAC Name5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCCOc1cc(C=C2C(=O)N(C3CCCCC3)C(=S)N2C)cc(Cl)c1O
InChIInChI=1S/C19H23ClN2O3S/c1-3-25-16-11-12(9-14(20)17(16)23)10-15-18(24)22(19(26)21(15)2)13-7-5-4-6-8-13/h9-11,13,23H,3-8H2,1-2H3
InChIKeyQKYWMOSFXOPJTH-UHFFFAOYSA-N
XLogP4.18
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.92
LogP ≤ 54.18
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'}

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Related Compounds

3-cyclohexyl-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 5127514
3-cyclohexyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 5180282
(5Z)-3-cyclohexyl-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126082843
3-cyclohexyl-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 4047467
(5Z)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126084378
(5Z)-5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 6167247
(5Z)-3-cyclohexyl-5-[[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126091346
(5Z)-3-cyclohexyl-5-[[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126093451
(5Z)-5-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126099333
(5Z)-5-[[3-chloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126093930
(5Z)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 6528816
(5Z)-3-cyclohexyl-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126096695

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one (CID 3498341) is 5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one is CCOc1cc(C=C2C(=O)N(C3CCCCC3)C(=S)N2C)cc(Cl)c1O.
What is the InChIKey of 5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is QKYWMOSFXOPJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O3S/c1-3-25-16-11-12(9-14(20)17(16)23)10-15-18(24)22(19(26)21(15)2)13-7-5-4-6-8-13/h9-11,13,23H,3-8H2,1-2H3.
What are the key properties of 5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one?
5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 394.92 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 3498341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).