(5Z)-3-(4-bromophenyl)-5-[(3-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C18H14BrNO2S2 — CID 126344108

IUPAC(5Z)-3-(4-bromophenyl)-5-[(3-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1cccc(/C=C2\SC(=S)N(c3ccc(Br)cc3)C2=O)c1
InChIInChI=1S/C18H14BrNO2S2/c1-2-22-15-5-3-4-12(10-15)11-16-17(21)20(18(23)24-16)14-8-6-13(19)7-9-14/h3-11H,2H2,1H3/b16-11-
InChIKeyAMRIGIGMSJCNKL-WJDWOHSUSA-N
MW420.35 g/mol
LogP5.25
Rot. Bonds4

About (5Z)-3-(4-bromophenyl)-5-[(3-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-(4-bromophenyl)-5-[(3-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126344108) has the molecular formula C18H14BrNO2S2 and a molecular weight of 420.35 g/mol. Its IUPAC name is (5Z)-3-(4-bromophenyl)-5-[(3-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-(4-bromophenyl)-5-[(3-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126344108
Molecular FormulaC18H14BrNO2S2
Molecular Weight420.35 g/mol
Exact Mass418.96
IUPAC Name(5Z)-3-(4-bromophenyl)-5-[(3-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1cccc(/C=C2\SC(=S)N(c3ccc(Br)cc3)C2=O)c1
InChIInChI=1S/C18H14BrNO2S2/c1-2-22-15-5-3-4-12(10-15)11-16-17(21)20(18(23)24-16)14-8-6-13(19)7-9-14/h3-11H,2H2,1H3/b16-11-
InChIKeyAMRIGIGMSJCNKL-WJDWOHSUSA-N
XLogP5.25
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.35
LogP ≤ 55.25
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)-3-(3,4-dichlorophenyl)-5-[(3-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126339873
(5E)-3-(4-ethoxyphenyl)-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 124522903
(5E)-5-[(3-ethoxyphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126345682
(5E)-5-[(3-chlorophenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 96874665
(5E)-5-[(3-ethoxyphenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126336879
(5Z)-5-[(3-ethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 47109141
3-(4-methoxyphenyl)-5-[(3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1360445
2-[3-[(Z)-[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 2191177
(5Z)-5-[[3-[2-(2-phenoxyethoxy)ethoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6520050
3-(4-ethylphenyl)-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4514540
(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126345734
N-(4-ethoxyphenyl)-2-[3-[(Z)-[4-oxo-3-(4-phenoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 126249091

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(4-bromophenyl)-5-[(3-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-(4-bromophenyl)-5-[(3-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126344108) is (5Z)-3-(4-bromophenyl)-5-[(3-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-(4-bromophenyl)-5-[(3-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-(4-bromophenyl)-5-[(3-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1cccc(/C=C2\SC(=S)N(c3ccc(Br)cc3)C2=O)c1.
What is the InChIKey of (5Z)-3-(4-bromophenyl)-5-[(3-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is AMRIGIGMSJCNKL-WJDWOHSUSA-N. The full InChI is InChI=1S/C18H14BrNO2S2/c1-2-22-15-5-3-4-12(10-15)11-16-17(21)20(18(23)24-16)14-8-6-13(19)7-9-14/h3-11H,2H2,1H3/b16-11-.
What are the key properties of (5Z)-3-(4-bromophenyl)-5-[(3-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-(4-bromophenyl)-5-[(3-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 420.35 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(4-bromophenyl)-5-[(3-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126344108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).