(5E)-3-[(3-methylphenyl)methyl]-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C25H21NO3S — CID 124665417

IUPAC(5E)-3-[(3-methylphenyl)methyl]-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1cccc(CN2C(=O)S/C(=C/c3cccc(OCc4ccccc4)c3)C2=O)c1
InChIInChI=1S/C25H21NO3S/c1-18-7-5-11-21(13-18)16-26-24(27)23(30-25(26)28)15-20-10-6-12-22(14-20)29-17-19-8-3-2-4-9-19/h2-15H,16-17H2,1H3/b23-15+
InChIKeyNYDJWEQPQVYFBA-HZHRSRAPSA-N
MW415.51 g/mol
LogP5.81
Rot. Bonds6

About (5E)-3-[(3-methylphenyl)methyl]-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-[(3-methylphenyl)methyl]-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 124665417) has the molecular formula C25H21NO3S and a molecular weight of 415.51 g/mol. Its IUPAC name is (5E)-3-[(3-methylphenyl)methyl]-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-[(3-methylphenyl)methyl]-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID124665417
Molecular FormulaC25H21NO3S
Molecular Weight415.51 g/mol
Exact Mass415.12
IUPAC Name(5E)-3-[(3-methylphenyl)methyl]-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1cccc(CN2C(=O)S/C(=C/c3cccc(OCc4ccccc4)c3)C2=O)c1
InChIInChI=1S/C25H21NO3S/c1-18-7-5-11-21(13-18)16-26-24(27)23(30-25(26)28)15-20-10-6-12-22(14-20)29-17-19-8-3-2-4-9-19/h2-15H,16-17H2,1H3/b23-15+
InChIKeyNYDJWEQPQVYFBA-HZHRSRAPSA-N
XLogP5.81
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.51
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-[(3-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124665404
(5E)-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-[(3-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124665501
(5E)-3-[(4-methylphenyl)methyl]-5-[[3-(2-phenoxyethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124664987
3-[(4-chlorophenyl)methyl]-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 3532207
3-ethyl-5-[[3-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1346761
(5E)-3-[(3-methylphenyl)methyl]-5-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124665263
3-(3-methylphenyl)-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2788975
(5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124640691
(5Z)-5-[[3-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1345316
[4-[[3-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]phenyl]boronic acid
CID 46853944
(5E)-3-[(2-bromophenyl)methyl]-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124667526
(5Z)-2-imino-3-(3-methylphenyl)-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 16633218

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(3-methylphenyl)methyl]-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-[(3-methylphenyl)methyl]-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 124665417) is (5E)-3-[(3-methylphenyl)methyl]-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-[(3-methylphenyl)methyl]-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-[(3-methylphenyl)methyl]-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is Cc1cccc(CN2C(=O)S/C(=C/c3cccc(OCc4ccccc4)c3)C2=O)c1.
What is the InChIKey of (5E)-3-[(3-methylphenyl)methyl]-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is NYDJWEQPQVYFBA-HZHRSRAPSA-N. The full InChI is InChI=1S/C25H21NO3S/c1-18-7-5-11-21(13-18)16-26-24(27)23(30-25(26)28)15-20-10-6-12-22(14-20)29-17-19-8-3-2-4-9-19/h2-15H,16-17H2,1H3/b23-15+.
What are the key properties of (5E)-3-[(3-methylphenyl)methyl]-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-[(3-methylphenyl)methyl]-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 415.51 g/mol, XLogP of 5.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[(3-methylphenyl)methyl]-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124665417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).