(5Z)-3-benzyl-2-benzylimino-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one

C26H24N2O3S — CID 2263096

IUPAC(5Z)-3-benzyl-2-benzylimino-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCOc1ccc(/C=C2\S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)cc1OC
InChIInChI=1S/C26H24N2O3S/c1-30-22-14-13-21(15-23(22)31-2)16-24-25(29)28(18-20-11-7-4-8-12-20)26(32-24)27-17-19-9-5-3-6-10-19/h3-16H,17-18H2,1-2H3/b24-16-,27-26-
InChIKeyLVNLWCCVSQOFEF-LMTJQJACSA-N
MW444.56 g/mol
LogP5.38
Rot. Bonds7

About (5Z)-3-benzyl-2-benzylimino-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one

(5Z)-3-benzyl-2-benzylimino-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 2263096) has the molecular formula C26H24N2O3S and a molecular weight of 444.56 g/mol. Its IUPAC name is (5Z)-3-benzyl-2-benzylimino-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-benzyl-2-benzylimino-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID2263096
Molecular FormulaC26H24N2O3S
Molecular Weight444.56 g/mol
Exact Mass444.15
IUPAC Name(5Z)-3-benzyl-2-benzylimino-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCOc1ccc(/C=C2\S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)cc1OC
InChIInChI=1S/C26H24N2O3S/c1-30-22-14-13-21(15-23(22)31-2)16-24-25(29)28(18-20-11-7-4-8-12-20)26(32-24)27-17-19-9-5-3-6-10-19/h3-16H,17-18H2,1-2H3/b24-16-,27-26-
InChIKeyLVNLWCCVSQOFEF-LMTJQJACSA-N
XLogP5.38
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.56
LogP ≤ 55.38
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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Frequently Asked Questions

What is the IUPAC name of (5Z)-3-benzyl-2-benzylimino-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-benzyl-2-benzylimino-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 2263096) is (5Z)-3-benzyl-2-benzylimino-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-benzyl-2-benzylimino-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-benzyl-2-benzylimino-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one is COc1ccc(/C=C2\S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)cc1OC.
What is the InChIKey of (5Z)-3-benzyl-2-benzylimino-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is LVNLWCCVSQOFEF-LMTJQJACSA-N. The full InChI is InChI=1S/C26H24N2O3S/c1-30-22-14-13-21(15-23(22)31-2)16-24-25(29)28(18-20-11-7-4-8-12-20)26(32-24)27-17-19-9-5-3-6-10-19/h3-16H,17-18H2,1-2H3/b24-16-,27-26-.
What are the key properties of (5Z)-3-benzyl-2-benzylimino-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
(5Z)-3-benzyl-2-benzylimino-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 444.56 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-benzyl-2-benzylimino-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 2263096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).