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

C29H21ClN2O2S — CID 126087091

IUPAC(5E)-5-[(3-chloro-4-phenylmethoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2ccc(OCc3ccccc3)c(Cl)c2)S/C(=N\c2ccccc2)N1c1ccccc1
InChIInChI=1S/C29H21ClN2O2S/c30-25-18-22(16-17-26(25)34-20-21-10-4-1-5-11-21)19-27-28(33)32(24-14-8-3-9-15-24)29(35-27)31-23-12-6-2-7-13-23/h1-19H,20H2/b27-19+,31-29-
InChIKeyNYFJMLBNURXZBI-BXZFMNKHSA-N
MW497.02 g/mol
LogP7.73
Rot. Bonds6

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

(5E)-5-[(3-chloro-4-phenylmethoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 126087091) has the molecular formula C29H21ClN2O2S and a molecular weight of 497.02 g/mol. Its IUPAC name is (5E)-5-[(3-chloro-4-phenylmethoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(3-chloro-4-phenylmethoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
PubChem CID126087091
Molecular FormulaC29H21ClN2O2S
Molecular Weight497.02 g/mol
Exact Mass496.10
IUPAC Name(5E)-5-[(3-chloro-4-phenylmethoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2ccc(OCc3ccccc3)c(Cl)c2)S/C(=N\c2ccccc2)N1c1ccccc1
InChIInChI=1S/C29H21ClN2O2S/c30-25-18-22(16-17-26(25)34-20-21-10-4-1-5-11-21)19-27-28(33)32(24-14-8-3-9-15-24)29(35-27)31-23-12-6-2-7-13-23/h1-19H,20H2/b27-19+,31-29-
InChIKeyNYFJMLBNURXZBI-BXZFMNKHSA-N
XLogP7.73
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.02
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'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-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
CID 126091341
4-[[2-bromo-4-[(E)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 126097144
5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
CID 3770801
(5Z)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
CID 5287093
3-(4-methoxyphenyl)-2-(4-methoxyphenyl)imino-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 4016327
4-[[2,6-dichloro-4-[(E)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 126084399
5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
CID 3961772
(5E)-5-[[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
CID 126086628
5-[[3-chloro-4-(2-hydroxyethoxy)phenyl]methylidene]-2-methylimino-3-phenyl-1,3-thiazolidin-4-one
CID 72569161
(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
CID 99664224
(5E)-3-benzyl-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 21169835

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-chloro-4-phenylmethoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(3-chloro-4-phenylmethoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one (CID 126087091) is (5E)-5-[(3-chloro-4-phenylmethoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(3-chloro-4-phenylmethoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(3-chloro-4-phenylmethoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one is O=C1/C(=C\c2ccc(OCc3ccccc3)c(Cl)c2)S/C(=N\c2ccccc2)N1c1ccccc1.
What is the InChIKey of (5E)-5-[(3-chloro-4-phenylmethoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?
The InChIKey is NYFJMLBNURXZBI-BXZFMNKHSA-N. The full InChI is InChI=1S/C29H21ClN2O2S/c30-25-18-22(16-17-26(25)34-20-21-10-4-1-5-11-21)19-27-28(33)32(24-14-8-3-9-15-24)29(35-27)31-23-12-6-2-7-13-23/h1-19H,20H2/b27-19+,31-29-.
What are the key properties of (5E)-5-[(3-chloro-4-phenylmethoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?
(5E)-5-[(3-chloro-4-phenylmethoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 497.02 g/mol, XLogP of 7.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-chloro-4-phenylmethoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 126087091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).