(5Z)-5-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C20H18BrNO3S2 — CID 2169991

IUPAC(5Z)-5-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1cc(/C=C2\SC(=S)NC2=O)cc(Br)c1OCc1ccccc1C
InChIInChI=1S/C20H18BrNO3S2/c1-3-24-16-9-13(10-17-19(23)22-20(26)27-17)8-15(21)18(16)25-11-14-7-5-4-6-12(14)2/h4-10H,3,11H2,1-2H3,(H,22,23,26)/b17-10-
InChIKeyYRBUCJISKJTMCI-YVLHZVERSA-N
MW464.41 g/mol
LogP5.22
Rot. Bonds6

About (5Z)-5-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2169991) has the molecular formula C20H18BrNO3S2 and a molecular weight of 464.41 g/mol. Its IUPAC name is (5Z)-5-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2169991
Molecular FormulaC20H18BrNO3S2
Molecular Weight464.41 g/mol
Exact Mass462.99
IUPAC Name(5Z)-5-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1cc(/C=C2\SC(=S)NC2=O)cc(Br)c1OCc1ccccc1C
InChIInChI=1S/C20H18BrNO3S2/c1-3-24-16-9-13(10-17-19(23)22-20(26)27-17)8-15(21)18(16)25-11-14-7-5-4-6-12(14)2/h4-10H,3,11H2,1-2H3,(H,22,23,26)/b17-10-
InChIKeyYRBUCJISKJTMCI-YVLHZVERSA-N
XLogP5.22
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.41
LogP ≤ 55.22
H-Bond Donors ≤ 51
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'}

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Related Compounds

5-[[3-bromo-4-[2-(2,6-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3451275
(5Z)-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 19201231
(5E)-5-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2195775
(5Z)-5-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2217524
(5E)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2165272
(5Z)-5-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6055174
[2-bromo-6-ethoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] acetate
CID 2885740
(5E)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137136538
2-[2-bromo-6-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-bromo-3-methylphenyl)acetamide
CID 126229724
(5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137044258
(5E)-5-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-(4-iodophenyl)imino-1,3-thiazolidin-4-one
CID 137063492
(5Z)-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135832998

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2169991) is (5Z)-5-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1cc(/C=C2\SC(=S)NC2=O)cc(Br)c1OCc1ccccc1C.
What is the InChIKey of (5Z)-5-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is YRBUCJISKJTMCI-YVLHZVERSA-N. The full InChI is InChI=1S/C20H18BrNO3S2/c1-3-24-16-9-13(10-17-19(23)22-20(26)27-17)8-15(21)18(16)25-11-14-7-5-4-6-12(14)2/h4-10H,3,11H2,1-2H3,(H,22,23,26)/b17-10-.
What are the key properties of (5Z)-5-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 464.41 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2169991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).