(5E)-3-benzyl-2-benzylimino-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one

C29H31N3O2S — CID 5289648

IUPAC(5E)-3-benzyl-2-benzylimino-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one
SMILESCCN(CC)c1ccc(/C=C2/S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)c(OC)c1
InChIInChI=1S/C29H31N3O2S/c1-4-31(5-2)25-17-16-24(26(19-25)34-3)18-27-28(33)32(21-23-14-10-7-11-15-23)29(35-27)30-20-22-12-8-6-9-13-22/h6-19H,4-5,20-21H2,1-3H3/b27-18+,30-29-
InChIKeyXUMOLJKZLHEYNC-DRSSFZSDSA-N
MW485.65 g/mol
LogP6.21
Rot. Bonds9

About (5E)-3-benzyl-2-benzylimino-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one

(5E)-3-benzyl-2-benzylimino-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 5289648) has the molecular formula C29H31N3O2S and a molecular weight of 485.65 g/mol. Its IUPAC name is (5E)-3-benzyl-2-benzylimino-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-benzyl-2-benzylimino-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one
PubChem CID5289648
Molecular FormulaC29H31N3O2S
Molecular Weight485.65 g/mol
Exact Mass485.21
IUPAC Name(5E)-3-benzyl-2-benzylimino-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one
SMILESCCN(CC)c1ccc(/C=C2/S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)c(OC)c1
InChIInChI=1S/C29H31N3O2S/c1-4-31(5-2)25-17-16-24(26(19-25)34-3)18-27-28(33)32(21-23-14-10-7-11-15-23)29(35-27)30-20-22-12-8-6-9-13-22/h6-19H,4-5,20-21H2,1-3H3/b27-18+,30-29-
InChIKeyXUMOLJKZLHEYNC-DRSSFZSDSA-N
XLogP6.21
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.65
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-benzyl-2-benzylimino-5-[(2-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 2852396
(5E)-3-benzyl-2-benzylimino-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 2263095
3-benzyl-2-benzylimino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 3602044
(5E)-3-benzyl-2-benzylimino-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 126008751
3-benzyl-2-benzylimino-5-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 4592640
5-[(Z)-(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxybenzoic acid
CID 2262063
(5E)-3-benzyl-2-benzylimino-5-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 126093583
5-(anthracen-9-ylmethylidene)-3-benzyl-2-benzylimino-1,3-thiazolidin-4-one
CID 3489358
(5E)-3-benzyl-2-benzylimino-5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 126086277
(5E)-3-[(2,6-dichlorophenyl)methyl]-5-[[4-(diethylamino)-2-phenylmethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124666000
(5E)-3-benzyl-2-benzylimino-5-[(3-methoxy-5-prop-2-enyl-4-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 126097704
(5E)-3-benzyl-2-benzylimino-5-[[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one
CID 126098904

Frequently Asked Questions

What is the IUPAC name of (5E)-3-benzyl-2-benzylimino-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-benzyl-2-benzylimino-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one (CID 5289648) is (5E)-3-benzyl-2-benzylimino-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-benzyl-2-benzylimino-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-benzyl-2-benzylimino-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one is CCN(CC)c1ccc(/C=C2/S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)c(OC)c1.
What is the InChIKey of (5E)-3-benzyl-2-benzylimino-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one?
The InChIKey is XUMOLJKZLHEYNC-DRSSFZSDSA-N. The full InChI is InChI=1S/C29H31N3O2S/c1-4-31(5-2)25-17-16-24(26(19-25)34-3)18-27-28(33)32(21-23-14-10-7-11-15-23)29(35-27)30-20-22-12-8-6-9-13-22/h6-19H,4-5,20-21H2,1-3H3/b27-18+,30-29-.
What are the key properties of (5E)-3-benzyl-2-benzylimino-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one?
(5E)-3-benzyl-2-benzylimino-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 485.65 g/mol, XLogP of 6.21, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-benzyl-2-benzylimino-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 5289648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).