(5E)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one

C29H20Br2N2O2S — CID 126091341

IUPAC(5E)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2cc(Br)c(OCc3ccccc3)c(Br)c2)S/C(=N\c2ccccc2)N1c1ccccc1
InChIInChI=1S/C29H20Br2N2O2S/c30-24-16-21(17-25(31)27(24)35-19-20-10-4-1-5-11-20)18-26-28(34)33(23-14-8-3-9-15-23)29(36-26)32-22-12-6-2-7-13-22/h1-18H,19H2/b26-18+,32-29-
InChIKeyYPEQMFYCHCLDJG-VWXDFWHESA-N
MW620.37 g/mol
LogP8.60
Rot. Bonds6

About (5E)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one

(5E)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 126091341) has the molecular formula C29H20Br2N2O2S and a molecular weight of 620.37 g/mol. Its IUPAC name is (5E)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
PubChem CID126091341
Molecular FormulaC29H20Br2N2O2S
Molecular Weight620.37 g/mol
Exact Mass617.96
IUPAC Name(5E)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2cc(Br)c(OCc3ccccc3)c(Br)c2)S/C(=N\c2ccccc2)N1c1ccccc1
InChIInChI=1S/C29H20Br2N2O2S/c30-24-16-21(17-25(31)27(24)35-19-20-10-4-1-5-11-20)18-26-28(34)33(23-14-8-3-9-15-23)29(36-26)32-22-12-6-2-7-13-22/h1-18H,19H2/b26-18+,32-29-
InChIKeyYPEQMFYCHCLDJG-VWXDFWHESA-N
XLogP8.60
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.37
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[[3-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
CID 126087373
(5E)-5-[(3-chloro-4-phenylmethoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
CID 126087091
4-[[2,6-dichloro-4-[(E)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 126084399
(5Z)-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
CID 98070132
4-[[2-bromo-4-[(E)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 126097144
(5E)-5-[[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
CID 126086628
5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
CID 3770801
(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
CID 99679086
(5E)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
CID 126085957
(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
CID 99664085
(5E)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(3,4-dimethylphenyl)-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 6086148
(5Z)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
CID 99664741

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one (CID 126091341) is (5E)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one is O=C1/C(=C\c2cc(Br)c(OCc3ccccc3)c(Br)c2)S/C(=N\c2ccccc2)N1c1ccccc1.
What is the InChIKey of (5E)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?
The InChIKey is YPEQMFYCHCLDJG-VWXDFWHESA-N. The full InChI is InChI=1S/C29H20Br2N2O2S/c30-24-16-21(17-25(31)27(24)35-19-20-10-4-1-5-11-20)18-26-28(34)33(23-14-8-3-9-15-23)29(36-26)32-22-12-6-2-7-13-22/h1-18H,19H2/b26-18+,32-29-.
What are the key properties of (5E)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?
(5E)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 620.37 g/mol, XLogP of 8.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 126091341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).