3-benzyl-2-benzylimino-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one

C33H29BrN2O3S — CID 5001859

IUPAC3-benzyl-2-benzylimino-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCCOc1cc(C=C2S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C33H29BrN2O3S/c1-2-38-29-19-27(18-28(34)31(29)39-23-26-16-10-5-11-17-26)20-30-32(37)36(22-25-14-8-4-9-15-25)33(40-30)35-21-24-12-6-3-7-13-24/h3-20H,2,21-23H2,1H3/b30-20?,35-33-
InChIKeyUMVDORUJLAWUCQ-IIVKQCCGSA-N
MW613.58 g/mol
LogP8.10
Rot. Bonds10

About 3-benzyl-2-benzylimino-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one

3-benzyl-2-benzylimino-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 5001859) has the molecular formula C33H29BrN2O3S and a molecular weight of 613.58 g/mol. Its IUPAC name is 3-benzyl-2-benzylimino-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-benzyl-2-benzylimino-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID5001859
Molecular FormulaC33H29BrN2O3S
Molecular Weight613.58 g/mol
Exact Mass612.11
IUPAC Name3-benzyl-2-benzylimino-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCCOc1cc(C=C2S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C33H29BrN2O3S/c1-2-38-29-19-27(18-28(34)31(29)39-23-26-16-10-5-11-17-26)20-30-32(37)36(22-25-14-8-4-9-15-25)33(40-30)35-21-24-12-6-3-7-13-24/h3-20H,2,21-23H2,1H3/b30-20?,35-33-
InChIKeyUMVDORUJLAWUCQ-IIVKQCCGSA-N
XLogP8.10
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.58
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(5Z)-3-benzyl-2-benzylimino-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one
CID 99679154
(5E)-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-[(4-iodophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124668220
(5E)-3-benzyl-2-benzylimino-5-[[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 126099719
(5E)-3-benzyl-2-benzylimino-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidin-4-one
CID 126097189
(5Z)-3-benzyl-2-benzylimino-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 21207006
(5Z)-3-benzyl-2-benzylimino-5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 98078514
(5E)-3-benzyl-2-benzylimino-5-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1,3-thiazolidin-4-one
CID 126087553
(5E)-3-benzyl-2-benzylimino-5-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 126093583
4-[[2-bromo-6-ethoxy-4-[(E)-(3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 21168520
4-[[(5Z)-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 21228208
3-benzyl-2-benzylimino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 3602044
(5E)-3-benzyl-2-benzylimino-5-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 126083407

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-benzylimino-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 3-benzyl-2-benzylimino-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 5001859) is 3-benzyl-2-benzylimino-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-benzyl-2-benzylimino-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 3-benzyl-2-benzylimino-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one is CCOc1cc(C=C2S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)cc(Br)c1OCc1ccccc1.
What is the InChIKey of 3-benzyl-2-benzylimino-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is UMVDORUJLAWUCQ-IIVKQCCGSA-N. The full InChI is InChI=1S/C33H29BrN2O3S/c1-2-38-29-19-27(18-28(34)31(29)39-23-26-16-10-5-11-17-26)20-30-32(37)36(22-25-14-8-4-9-15-25)33(40-30)35-21-24-12-6-3-7-13-24/h3-20H,2,21-23H2,1H3/b30-20?,35-33-.
What are the key properties of 3-benzyl-2-benzylimino-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
3-benzyl-2-benzylimino-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 613.58 g/mol, XLogP of 8.10, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-benzylimino-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 5001859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).