5-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one

C20H15Cl2NO2S2 — CID 2905574

IUPAC5-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)C(=Cc2ccccc2OCc2c(Cl)cccc2Cl)SC1=S
InChIInChI=1S/C20H15Cl2NO2S2/c1-2-10-23-19(24)18(27-20(23)26)11-13-6-3-4-9-17(13)25-12-14-15(21)7-5-8-16(14)22/h2-9,11H,1,10,12H2
InChIKeyJOGOVARKRNQNBZ-UHFFFAOYSA-N
MW436.39 g/mol
LogP5.96
Rot. Bonds6

About 5-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2905574) has the molecular formula C20H15Cl2NO2S2 and a molecular weight of 436.39 g/mol. Its IUPAC name is 5-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2905574
Molecular FormulaC20H15Cl2NO2S2
Molecular Weight436.39 g/mol
Exact Mass434.99
IUPAC Name5-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)C(=Cc2ccccc2OCc2c(Cl)cccc2Cl)SC1=S
InChIInChI=1S/C20H15Cl2NO2S2/c1-2-10-23-19(24)18(27-20(23)26)11-13-6-3-4-9-17(13)25-12-14-15(21)7-5-8-16(14)22/h2-9,11H,1,10,12H2
InChIKeyJOGOVARKRNQNBZ-UHFFFAOYSA-N
XLogP5.96
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.39
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'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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Related Compounds

(5E)-5-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2198745
5-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2904254
5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2891120
(5E)-5-[[2-(2-methyl-3-phenoxypropoxy)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5350699
(5E)-3-benzyl-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5286971
3-benzyl-5-[[2-[2-(2-chlorophenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2905849
(5Z)-5-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5293302
(5Z)-5-[(2-bromophenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7032791
(5Z)-5-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6250922
(5Z)-5-[[3,5-dichloro-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2202213
(5Z)-5-[[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2202255
5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4514508

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2905574) is 5-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is C=CCN1C(=O)C(=Cc2ccccc2OCc2c(Cl)cccc2Cl)SC1=S.
What is the InChIKey of 5-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is JOGOVARKRNQNBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2NO2S2/c1-2-10-23-19(24)18(27-20(23)26)11-13-6-3-4-9-17(13)25-12-14-15(21)7-5-8-16(14)22/h2-9,11H,1,10,12H2.
What are the key properties of 5-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 436.39 g/mol, XLogP of 5.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2905574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).