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

C18H11Cl4NO2S2 — CID 3810365

IUPAC5-[[3,5-dichloro-2-[(2,6-dichlorophenyl)methoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN1C(=O)C(=Cc2cc(Cl)cc(Cl)c2OCc2c(Cl)cccc2Cl)SC1=S
InChIInChI=1S/C18H11Cl4NO2S2/c1-23-17(24)15(27-18(23)26)6-9-5-10(19)7-14(22)16(9)25-8-11-12(20)3-2-4-13(11)21/h2-7H,8H2,1H3
InChIKeyXRQOFSFWSAMHHJ-UHFFFAOYSA-N
MW479.24 g/mol
LogP6.71
Rot. Bonds4

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

5-[[3,5-dichloro-2-[(2,6-dichlorophenyl)methoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3810365) has the molecular formula C18H11Cl4NO2S2 and a molecular weight of 479.24 g/mol. Its IUPAC name is 5-[[3,5-dichloro-2-[(2,6-dichlorophenyl)methoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[3,5-dichloro-2-[(2,6-dichlorophenyl)methoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID3810365
Molecular FormulaC18H11Cl4NO2S2
Molecular Weight479.24 g/mol
Exact Mass476.90
IUPAC Name5-[[3,5-dichloro-2-[(2,6-dichlorophenyl)methoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN1C(=O)C(=Cc2cc(Cl)cc(Cl)c2OCc2c(Cl)cccc2Cl)SC1=S
InChIInChI=1S/C18H11Cl4NO2S2/c1-23-17(24)15(27-18(23)26)6-9-5-10(19)7-14(22)16(9)25-8-11-12(20)3-2-4-13(11)21/h2-7H,8H2,1H3
InChIKeyXRQOFSFWSAMHHJ-UHFFFAOYSA-N
XLogP6.71
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.24
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', '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-[[3,5-dichloro-2-[3-(4-chlorophenoxy)propoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2195791
(5E)-5-[(2-chlorophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2203940
(5E)-5-[[3,5-dichloro-2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 25246707
5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1372850
(5Z)-5-[[3,5-dichloro-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2278446
(5Z)-5-[(2,6-dichlorophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2252407
(5E)-5-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2198745
5-[[5-chloro-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2891004
5-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2904254
2-[4-chloro-2-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
CID 10497582
(5E)-5-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2272155
5-[[3,5-dichloro-2-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4536267

Frequently Asked Questions

What is the IUPAC name of 5-[[3,5-dichloro-2-[(2,6-dichlorophenyl)methoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[3,5-dichloro-2-[(2,6-dichlorophenyl)methoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3810365) is 5-[[3,5-dichloro-2-[(2,6-dichlorophenyl)methoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[3,5-dichloro-2-[(2,6-dichlorophenyl)methoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[3,5-dichloro-2-[(2,6-dichlorophenyl)methoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is CN1C(=O)C(=Cc2cc(Cl)cc(Cl)c2OCc2c(Cl)cccc2Cl)SC1=S.
What is the InChIKey of 5-[[3,5-dichloro-2-[(2,6-dichlorophenyl)methoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is XRQOFSFWSAMHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl4NO2S2/c1-23-17(24)15(27-18(23)26)6-9-5-10(19)7-14(22)16(9)25-8-11-12(20)3-2-4-13(11)21/h2-7H,8H2,1H3.
What are the key properties of 5-[[3,5-dichloro-2-[(2,6-dichlorophenyl)methoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[[3,5-dichloro-2-[(2,6-dichlorophenyl)methoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 479.24 g/mol, XLogP of 6.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3,5-dichloro-2-[(2,6-dichlorophenyl)methoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3810365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).