(5Z)-3-cyclohexyl-5-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one

C23H22Cl2N2O2S — CID 124540993

IUPAC(5Z)-3-cyclohexyl-5-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESO=C1/C(=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)NC(=S)N1C1CCCCC1
InChIInChI=1S/C23H22Cl2N2O2S/c24-19-11-8-16(12-20(19)25)14-29-18-9-6-15(7-10-18)13-21-22(28)27(23(30)26-21)17-4-2-1-3-5-17/h6-13,17H,1-5,14H2,(H,26,30)/b21-13-
InChIKeyXCKOMWMWNBUSRB-BKUYFWCQSA-N
MW461.41 g/mol
LogP5.96
Rot. Bonds5

About (5Z)-3-cyclohexyl-5-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one

(5Z)-3-cyclohexyl-5-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 124540993) has the molecular formula C23H22Cl2N2O2S and a molecular weight of 461.41 g/mol. Its IUPAC name is (5Z)-3-cyclohexyl-5-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-cyclohexyl-5-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID124540993
Molecular FormulaC23H22Cl2N2O2S
Molecular Weight461.41 g/mol
Exact Mass460.08
IUPAC Name(5Z)-3-cyclohexyl-5-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESO=C1/C(=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)NC(=S)N1C1CCCCC1
InChIInChI=1S/C23H22Cl2N2O2S/c24-19-11-8-16(12-20(19)25)14-29-18-9-6-15(7-10-18)13-21-22(28)27(23(30)26-21)17-4-2-1-3-5-17/h6-13,17H,1-5,14H2,(H,26,30)/b21-13-
InChIKeyXCKOMWMWNBUSRB-BKUYFWCQSA-N
XLogP5.96
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.41
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-3-cyclohexyl-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547690
(5Z)-3-cyclohexyl-5-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 126083708
(5E)-3-cyclohexyl-5-[(4-ethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547697
(5E)-3-cyclopropyl-5-[[4-[(3,4-diethoxyphenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19548720
methyl 2-[4-[(Z)-(1-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetate
CID 126083422
ethyl 2-[4-[(E)-(1-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetate
CID 1283326
(5Z)-3-cyclohexyl-5-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 126095037
3-cyclopentyl-5-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 3377873
(5E)-3-cyclohexyl-5-[[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547717
(5E)-5-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126252150
3-cyclopropyl-5-[(4-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 53396065
(5E)-3-cyclohexyl-5-[[5-[(4-propan-2-ylphenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547771

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-cyclohexyl-5-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-3-cyclohexyl-5-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 124540993) is (5Z)-3-cyclohexyl-5-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-3-cyclohexyl-5-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-3-cyclohexyl-5-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one is O=C1/C(=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)NC(=S)N1C1CCCCC1.
What is the InChIKey of (5Z)-3-cyclohexyl-5-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is XCKOMWMWNBUSRB-BKUYFWCQSA-N. The full InChI is InChI=1S/C23H22Cl2N2O2S/c24-19-11-8-16(12-20(19)25)14-29-18-9-6-15(7-10-18)13-21-22(28)27(23(30)26-21)17-4-2-1-3-5-17/h6-13,17H,1-5,14H2,(H,26,30)/b21-13-.
What are the key properties of (5Z)-3-cyclohexyl-5-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
(5Z)-3-cyclohexyl-5-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 461.41 g/mol, XLogP of 5.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-cyclohexyl-5-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 124540993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).