(5E)-3-(3-bromophenyl)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C20H17BrClNO3S2 — CID 126210292

IUPAC(5E)-3-(3-bromophenyl)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1cc(/C=C2/SC(=S)N(c3cccc(Br)c3)C2=O)cc(Cl)c1OCC
InChIInChI=1S/C20H17BrClNO3S2/c1-3-25-16-9-12(8-15(22)18(16)26-4-2)10-17-19(24)23(20(27)28-17)14-7-5-6-13(21)11-14/h5-11H,3-4H2,1-2H3/b17-10+
InChIKeyAKUTVQVDIPRVCZ-LICLKQGHSA-N
MW498.85 g/mol
LogP6.31
Rot. Bonds6

About (5E)-3-(3-bromophenyl)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-(3-bromophenyl)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126210292) has the molecular formula C20H17BrClNO3S2 and a molecular weight of 498.85 g/mol. Its IUPAC name is (5E)-3-(3-bromophenyl)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-(3-bromophenyl)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126210292
Molecular FormulaC20H17BrClNO3S2
Molecular Weight498.85 g/mol
Exact Mass496.95
IUPAC Name(5E)-3-(3-bromophenyl)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1cc(/C=C2/SC(=S)N(c3cccc(Br)c3)C2=O)cc(Cl)c1OCC
InChIInChI=1S/C20H17BrClNO3S2/c1-3-25-16-9-12(8-15(22)18(16)26-4-2)10-17-19(24)23(20(27)28-17)14-7-5-6-13(21)11-14/h5-11H,3-4H2,1-2H3/b17-10+
InChIKeyAKUTVQVDIPRVCZ-LICLKQGHSA-N
XLogP6.31
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.85
LogP ≤ 56.31
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'}

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Related Compounds

(5Z)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126336018
(5E)-3-(3-bromophenyl)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18772741
3-(3-bromophenyl)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3481286
5-[[3-chloro-4-[3-(2-chlorophenoxy)propoxy]-5-ethoxyphenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3606859
2-[4-[(E)-[3-(3-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid
CID 27421273
(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-3-(3-chloro-4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126344255
(5E)-3-(4-bromo-3-chlorophenyl)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126346180
(5E)-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2719605
(5Z)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-(3,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126341102
1-(3-bromophenyl)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2893332
(5Z)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126346625
(5E)-3-(3-bromophenyl)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126212704

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(3-bromophenyl)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-(3-bromophenyl)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126210292) is (5E)-3-(3-bromophenyl)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-(3-bromophenyl)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-(3-bromophenyl)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1cc(/C=C2/SC(=S)N(c3cccc(Br)c3)C2=O)cc(Cl)c1OCC.
What is the InChIKey of (5E)-3-(3-bromophenyl)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is AKUTVQVDIPRVCZ-LICLKQGHSA-N. The full InChI is InChI=1S/C20H17BrClNO3S2/c1-3-25-16-9-12(8-15(22)18(16)26-4-2)10-17-19(24)23(20(27)28-17)14-7-5-6-13(21)11-14/h5-11H,3-4H2,1-2H3/b17-10+.
What are the key properties of (5E)-3-(3-bromophenyl)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-(3-bromophenyl)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 498.85 g/mol, XLogP of 6.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(3-bromophenyl)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126210292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).