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

C29H21BrN2O2S — CID 3770801

IUPAC5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2cc(Br)ccc2OCc2ccccc2)S/C(=N\c2ccccc2)N1c1ccccc1
InChIInChI=1S/C29H21BrN2O2S/c30-23-16-17-26(34-20-21-10-4-1-5-11-21)22(18-23)19-27-28(33)32(25-14-8-3-9-15-25)29(35-27)31-24-12-6-2-7-13-24/h1-19H,20H2/b27-19?,31-29-
InChIKeyQENPINPIPPNPQJ-UYPCVVIHSA-N
MW541.47 g/mol
LogP7.84
Rot. Bonds6

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

5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 3770801) has the molecular formula C29H21BrN2O2S and a molecular weight of 541.47 g/mol. Its IUPAC name is 5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
PubChem CID3770801
Molecular FormulaC29H21BrN2O2S
Molecular Weight541.47 g/mol
Exact Mass540.05
IUPAC Name5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2cc(Br)ccc2OCc2ccccc2)S/C(=N\c2ccccc2)N1c1ccccc1
InChIInChI=1S/C29H21BrN2O2S/c30-23-16-17-26(34-20-21-10-4-1-5-11-21)22(18-23)19-27-28(33)32(25-14-8-3-9-15-25)29(35-27)31-24-12-6-2-7-13-24/h1-19H,20H2/b27-19?,31-29-
InChIKeyQENPINPIPPNPQJ-UYPCVVIHSA-N
XLogP7.84
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.47
LogP ≤ 57.84
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-[(5-chloro-2-phenylmethoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
CID 126097279
(5E)-5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
CID 126084877
2-[4-bromo-2-[(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
CID 2858270
5-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
CID 3260722
(5E)-5-[(3-chloro-4-phenylmethoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
CID 126087091
(5E)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
CID 126091341
(5E)-5-[[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
CID 126086628
(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one
CID 126097831
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-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
CID 126085880
(5E)-5-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
CID 126093328
5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135496013

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one (CID 3770801) is 5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one is O=C1C(=Cc2cc(Br)ccc2OCc2ccccc2)S/C(=N\c2ccccc2)N1c1ccccc1.
What is the InChIKey of 5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?
The InChIKey is QENPINPIPPNPQJ-UYPCVVIHSA-N. The full InChI is InChI=1S/C29H21BrN2O2S/c30-23-16-17-26(34-20-21-10-4-1-5-11-21)22(18-23)19-27-28(33)32(25-14-8-3-9-15-25)29(35-27)31-24-12-6-2-7-13-24/h1-19H,20H2/b27-19?,31-29-.
What are the key properties of 5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?
5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 541.47 g/mol, XLogP of 7.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 3770801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).