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

C25H20BrNO3S2 — CID 126336531

IUPAC(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1ccc(N2C(=O)/C(=C/c3cc(Br)ccc3OCc3ccccc3)SC2=S)cc1
InChIInChI=1S/C25H20BrNO3S2/c1-2-29-21-11-9-20(10-12-21)27-24(28)23(32-25(27)31)15-18-14-19(26)8-13-22(18)30-16-17-6-4-3-5-7-17/h3-15H,2,16H2,1H3/b23-15-
InChIKeyLTKIYELXIRAXNT-HAHDFKILSA-N
MW526.48 g/mol
LogP6.83
Rot. Bonds7

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

(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126336531) has the molecular formula C25H20BrNO3S2 and a molecular weight of 526.48 g/mol. Its IUPAC name is (5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126336531
Molecular FormulaC25H20BrNO3S2
Molecular Weight526.48 g/mol
Exact Mass525.01
IUPAC Name(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1ccc(N2C(=O)/C(=C/c3cc(Br)ccc3OCc3ccccc3)SC2=S)cc1
InChIInChI=1S/C25H20BrNO3S2/c1-2-29-21-11-9-20(10-12-21)27-24(28)23(32-25(27)31)15-18-14-19(26)8-13-22(18)30-16-17-6-4-3-5-7-17/h3-15H,2,16H2,1H3/b23-15-
InChIKeyLTKIYELXIRAXNT-HAHDFKILSA-N
XLogP6.83
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.48
LogP ≤ 56.83
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

5-[(5-bromo-2-methoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3825234
(5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126346237
(5E)-5-[[4-(diethylamino)-2-phenylmethoxyphenyl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126348789
(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126345734
(5Z)-5-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126352527
(5E)-3-(4-ethoxyphenyl)-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 124522903
(5E)-5-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126350526
(5E)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126353560
(5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 1344384
(5E)-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6384490
(5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2252191
(5E)-5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126351078

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126336531) is (5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1ccc(N2C(=O)/C(=C/c3cc(Br)ccc3OCc3ccccc3)SC2=S)cc1.
What is the InChIKey of (5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is LTKIYELXIRAXNT-HAHDFKILSA-N. The full InChI is InChI=1S/C25H20BrNO3S2/c1-2-29-21-11-9-20(10-12-21)27-24(28)23(32-25(27)31)15-18-14-19(26)8-13-22(18)30-16-17-6-4-3-5-7-17/h3-15H,2,16H2,1H3/b23-15-.
What are the key properties of (5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 526.48 g/mol, XLogP of 6.83, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126336531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).