(5Z)-5-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one

C19H15Cl3N2O2S — CID 126052355

IUPAC(5Z)-5-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
SMILESCN1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)c(Cl)c2)N(C)C1=S
InChIInChI=1S/C19H15Cl3N2O2S/c1-23-16(18(25)24(2)19(23)27)9-11-4-6-17(15(22)7-11)26-10-12-3-5-13(20)14(21)8-12/h3-9H,10H2,1-2H3/b16-9-
InChIKeyQCDDKQCUYUAFEH-SXGWCWSVSA-N
MW441.77 g/mol
LogP5.26
Rot. Bonds4

About (5Z)-5-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one

(5Z)-5-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 126052355) has the molecular formula C19H15Cl3N2O2S and a molecular weight of 441.77 g/mol. Its IUPAC name is (5Z)-5-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
PubChem CID126052355
Molecular FormulaC19H15Cl3N2O2S
Molecular Weight441.77 g/mol
Exact Mass439.99
IUPAC Name(5Z)-5-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
SMILESCN1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)c(Cl)c2)N(C)C1=S
InChIInChI=1S/C19H15Cl3N2O2S/c1-23-16(18(25)24(2)19(23)27)9-11-4-6-17(15(22)7-11)26-10-12-3-5-13(20)14(21)8-12/h3-9H,10H2,1-2H3/b16-9-
InChIKeyQCDDKQCUYUAFEH-SXGWCWSVSA-N
XLogP5.26
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.77
LogP ≤ 55.26
H-Bond Donors ≤ 50
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)-5-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 1003882
2-[2-chloro-4-[(E)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetic acid
CID 90643017
5-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 1312195
(5Z)-5-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 126041450
5-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 2931746
(5Z)-5-[[3-chloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126093930
(5Z)-5-[(3,4-diethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 126054213
(5E)-5-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 1290183
5-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 1343785
(5Z)-5-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 126038257
4-[[2-chloro-4-[(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 1344995
methyl (E)-3-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate
CID 91684816

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-5-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one (CID 126052355) is (5Z)-5-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-5-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one is CN1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)c(Cl)c2)N(C)C1=S.
What is the InChIKey of (5Z)-5-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is QCDDKQCUYUAFEH-SXGWCWSVSA-N. The full InChI is InChI=1S/C19H15Cl3N2O2S/c1-23-16(18(25)24(2)19(23)27)9-11-4-6-17(15(22)7-11)26-10-12-3-5-13(20)14(21)8-12/h3-9H,10H2,1-2H3/b16-9-.
What are the key properties of (5Z)-5-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one?
(5Z)-5-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 441.77 g/mol, XLogP of 5.26, 4 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-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 126052355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).