2-[[4-[(3-ethyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzonitrile

C27H23N3O3S — CID 3975664

IUPAC2-[[4-[(3-ethyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzonitrile
SMILESCCN1C(=O)C(=Cc2ccc(OCc3ccccc3C#N)c(OC)c2)S/C1=N\c1ccccc1
InChIInChI=1S/C27H23N3O3S/c1-3-30-26(31)25(34-27(30)29-22-11-5-4-6-12-22)16-19-13-14-23(24(15-19)32-2)33-18-21-10-8-7-9-20(21)17-28/h4-16H,3,18H2,1-2H3/b25-16?,29-27-
InChIKeyQYTAMAVRBPCAEG-ZXLGOJSCSA-N
MW469.57 g/mol
LogP5.77
Rot. Bonds7

About 2-[[4-[(3-ethyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzonitrile

2-[[4-[(3-ethyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzonitrile (PubChem CID 3975664) has the molecular formula C27H23N3O3S and a molecular weight of 469.57 g/mol. Its IUPAC name is 2-[[4-[(3-ethyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[4-[(3-ethyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzonitrile
PubChem CID3975664
Molecular FormulaC27H23N3O3S
Molecular Weight469.57 g/mol
Exact Mass469.15
IUPAC Name2-[[4-[(3-ethyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzonitrile
SMILESCCN1C(=O)C(=Cc2ccc(OCc3ccccc3C#N)c(OC)c2)S/C1=N\c1ccccc1
InChIInChI=1S/C27H23N3O3S/c1-3-30-26(31)25(34-27(30)29-22-11-5-4-6-12-22)16-19-13-14-23(24(15-19)32-2)33-18-21-10-8-7-9-20(21)17-28/h4-16H,3,18H2,1-2H3/b25-16?,29-27-
InChIKeyQYTAMAVRBPCAEG-ZXLGOJSCSA-N
XLogP5.77
TPSA74.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.57
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[[4-[(3-ethyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-chloro-4-[[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
CID 73372411
4-[[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6532308
methyl 3-[[5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 4995119
3-[[(5Z)-5-[[3-chloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 21228001
(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 126250238
2-[[4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]methyl]benzonitrile
CID 126248479
2-[(5E)-5-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126142388
2-[[4-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzonitrile
CID 73369944
2-[[2-bromo-6-ethoxy-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
CID 126252074
4-[[4-[(Z)-[2-(4-carboxyphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 21228476
4-[[5-[[2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 3521417
2-[[4-[(E)-(3-cyclohexyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzonitrile
CID 98077820

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3-ethyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[4-[(3-ethyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzonitrile (CID 3975664) is 2-[[4-[(3-ethyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[4-[(3-ethyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[4-[(3-ethyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzonitrile is CCN1C(=O)C(=Cc2ccc(OCc3ccccc3C#N)c(OC)c2)S/C1=N\c1ccccc1.
What is the InChIKey of 2-[[4-[(3-ethyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzonitrile?
The InChIKey is QYTAMAVRBPCAEG-ZXLGOJSCSA-N. The full InChI is InChI=1S/C27H23N3O3S/c1-3-30-26(31)25(34-27(30)29-22-11-5-4-6-12-22)16-19-13-14-23(24(15-19)32-2)33-18-21-10-8-7-9-20(21)17-28/h4-16H,3,18H2,1-2H3/b25-16?,29-27-.
What are the key properties of 2-[[4-[(3-ethyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzonitrile?
2-[[4-[(3-ethyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzonitrile has a molecular weight of 469.57 g/mol, XLogP of 5.77, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3-ethyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzonitrile is sourced from PubChem (CID 3975664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).