(5Z)-5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one

C20H23ClN2O2S — CID 6167247

IUPAC(5Z)-5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one
SMILESC=CCOc1ccc(/C=C2/C(=O)N(C3CCCCC3)C(=S)N2C)cc1Cl
InChIInChI=1S/C20H23ClN2O2S/c1-3-11-25-18-10-9-14(12-16(18)21)13-17-19(24)23(20(26)22(17)2)15-7-5-4-6-8-15/h3,9-10,12-13,15H,1,4-8,11H2,2H3/b17-13-
InChIKeyUXKWANRZIAARMF-LGMDPLHJSA-N
MW390.94 g/mol
LogP4.64
Rot. Bonds5

About (5Z)-5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one

(5Z)-5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 6167247) has the molecular formula C20H23ClN2O2S and a molecular weight of 390.94 g/mol. Its IUPAC name is (5Z)-5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one
PubChem CID6167247
Molecular FormulaC20H23ClN2O2S
Molecular Weight390.94 g/mol
Exact Mass390.12
IUPAC Name(5Z)-5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one
SMILESC=CCOc1ccc(/C=C2/C(=O)N(C3CCCCC3)C(=S)N2C)cc1Cl
InChIInChI=1S/C20H23ClN2O2S/c1-3-11-25-18-10-9-14(12-16(18)21)13-17-19(24)23(20(26)22(17)2)15-7-5-4-6-8-15/h3,9-10,12-13,15H,1,4-8,11H2,2H3/b17-13-
InChIKeyUXKWANRZIAARMF-LGMDPLHJSA-N
XLogP4.64
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.94
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one (CID 6167247) is (5Z)-5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one is C=CCOc1ccc(/C=C2/C(=O)N(C3CCCCC3)C(=S)N2C)cc1Cl.
What is the InChIKey of (5Z)-5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is UXKWANRZIAARMF-LGMDPLHJSA-N. The full InChI is InChI=1S/C20H23ClN2O2S/c1-3-11-25-18-10-9-14(12-16(18)21)13-17-19(24)23(20(26)22(17)2)15-7-5-4-6-8-15/h3,9-10,12-13,15H,1,4-8,11H2,2H3/b17-13-.
What are the key properties of (5Z)-5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one?
(5Z)-5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 390.94 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 6167247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).