(5Z)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

C20H16BrCl2NO3S2 — CID 126335322

IUPAC(5Z)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1cc(/C=C2\SC(=S)N(C)C2=O)cc(Br)c1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H16BrCl2NO3S2/c1-3-26-16-8-12(9-17-19(25)24(2)20(28)29-17)6-13(21)18(16)27-10-11-4-5-14(22)15(23)7-11/h4-9H,3,10H2,1-2H3/b17-9-
InChIKeyDMKSDWQXKJMWOE-MFOYZWKCSA-N
MW533.30 g/mol
LogP6.56
Rot. Bonds6

About (5Z)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126335322) has the molecular formula C20H16BrCl2NO3S2 and a molecular weight of 533.30 g/mol. Its IUPAC name is (5Z)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126335322
Molecular FormulaC20H16BrCl2NO3S2
Molecular Weight533.30 g/mol
Exact Mass530.91
IUPAC Name(5Z)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1cc(/C=C2\SC(=S)N(C)C2=O)cc(Br)c1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H16BrCl2NO3S2/c1-3-26-16-8-12(9-17-19(25)24(2)20(28)29-17)6-13(21)18(16)27-10-11-4-5-14(22)15(23)7-11/h4-9H,3,10H2,1-2H3/b17-9-
InChIKeyDMKSDWQXKJMWOE-MFOYZWKCSA-N
XLogP6.56
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.30
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

Analyze (5Z)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one with MolForge

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Related Compounds

(5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126344742
(5Z)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126351186
(5E)-5-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2195775
(5E)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124663812
(5Z)-5-[[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126387082
(5E)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione
CID 126131252
methyl (2R)-2-[(5E)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126112587
methyl (2S)-2-[(5E)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126112588
2-[2-bromo-6-ethoxy-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
CID 19581397
(5Z)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126336034
(5Z)-5-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 96867863
(5Z)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126084378

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126335322) is (5Z)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1cc(/C=C2\SC(=S)N(C)C2=O)cc(Br)c1OCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (5Z)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is DMKSDWQXKJMWOE-MFOYZWKCSA-N. The full InChI is InChI=1S/C20H16BrCl2NO3S2/c1-3-26-16-8-12(9-17-19(25)24(2)20(28)29-17)6-13(21)18(16)27-10-11-4-5-14(22)15(23)7-11/h4-9H,3,10H2,1-2H3/b17-9-.
What are the key properties of (5Z)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 533.30 g/mol, XLogP of 6.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126335322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).