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

C22H22BrNO3S2 — CID 126044456

IUPAC(5Z)-5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=C2\SC(=S)N(CC(C)C)C2=O)c(Br)cc1OCc1ccccc1
InChIInChI=1S/C22H22BrNO3S2/c1-14(2)12-24-21(25)20(29-22(24)28)10-16-9-18(26-3)19(11-17(16)23)27-13-15-7-5-4-6-8-15/h4-11,14H,12-13H2,1-3H3/b20-10-
InChIKeyOIJXNNISWLQZGR-JMIUGGIZSA-N
MW492.46 g/mol
LogP5.89
Rot. Bonds7

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

(5Z)-5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126044456) has the molecular formula C22H22BrNO3S2 and a molecular weight of 492.46 g/mol. Its IUPAC name is (5Z)-5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126044456
Molecular FormulaC22H22BrNO3S2
Molecular Weight492.46 g/mol
Exact Mass491.02
IUPAC Name(5Z)-5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=C2\SC(=S)N(CC(C)C)C2=O)c(Br)cc1OCc1ccccc1
InChIInChI=1S/C22H22BrNO3S2/c1-14(2)12-24-21(25)20(29-22(24)28)10-16-9-18(26-3)19(11-17(16)23)27-13-15-7-5-4-6-8-15/h4-11,14H,12-13H2,1-3H3/b20-10-
InChIKeyOIJXNNISWLQZGR-JMIUGGIZSA-N
XLogP5.89
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.46
LogP ≤ 55.89
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-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126046060
(5Z)-5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-3-(2-methylpropyl)-1,3-thiazolidin-4-one
CID 126086134
(5Z)-3-benzyl-5-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126352543
(5E)-5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 126249063
(5E)-5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-[(2S)-butan-2-yl]-1,3-thiazolidine-2,4-dione
CID 126025324
(5Z)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126057757
2-[(5Z)-5-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 126341285
(5Z)-5-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126387284
5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1206926
(5E)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2173857
(5Z)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-butyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 44821300
2-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-benzothiophen-3-one
CID 3562222

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126044456) is (5Z)-5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc(/C=C2\SC(=S)N(CC(C)C)C2=O)c(Br)cc1OCc1ccccc1.
What is the InChIKey of (5Z)-5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is OIJXNNISWLQZGR-JMIUGGIZSA-N. The full InChI is InChI=1S/C22H22BrNO3S2/c1-14(2)12-24-21(25)20(29-22(24)28)10-16-9-18(26-3)19(11-17(16)23)27-13-15-7-5-4-6-8-15/h4-11,14H,12-13H2,1-3H3/b20-10-.
What are the key properties of (5Z)-5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 492.46 g/mol, XLogP of 5.89, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126044456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).