2-[2-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile

C20H17N3O2S — CID 137044393

IUPAC2-[2-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile
SMILESCCc1ccc(/N=C2\NC(=O)/C(=C/c3ccccc3OCC#N)S2)cc1
InChIInChI=1S/C20H17N3O2S/c1-2-14-7-9-16(10-8-14)22-20-23-19(24)18(26-20)13-15-5-3-4-6-17(15)25-12-11-21/h3-10,13H,2,12H2,1H3,(H,22,23,24)/b18-13-
InChIKeyXJHNCYVPJCYJJN-AQTBWJFISA-N
MW363.44 g/mol
LogP4.04
Rot. Bonds5

About 2-[2-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile

2-[2-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile (PubChem CID 137044393) has the molecular formula C20H17N3O2S and a molecular weight of 363.44 g/mol. Its IUPAC name is 2-[2-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile
PubChem CID137044393
Molecular FormulaC20H17N3O2S
Molecular Weight363.44 g/mol
Exact Mass363.10
IUPAC Name2-[2-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile
SMILESCCc1ccc(/N=C2\NC(=O)/C(=C/c3ccccc3OCC#N)S2)cc1
InChIInChI=1S/C20H17N3O2S/c1-2-14-7-9-16(10-8-14)22-20-23-19(24)18(26-20)13-15-5-3-4-6-17(15)25-12-11-21/h3-10,13H,2,12H2,1H3,(H,22,23,24)/b18-13-
InChIKeyXJHNCYVPJCYJJN-AQTBWJFISA-N
XLogP4.04
TPSA74.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile 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-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile
CID 135641352
2-[2-[[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 135502733
(5Z)-2-(4-methylphenyl)imino-5-[(2-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137074513
(5Z)-2-(4-ethylphenyl)imino-5-[(2-fluorophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135522809
2-[2,6-dichloro-4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile
CID 137063961
(5Z)-2-(4-chlorophenyl)imino-5-[(2-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137075046
(5Z)-2-(4-butylphenyl)imino-5-[(2-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135522734
(5Z)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 137137178
2-[2-[(E)-(2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile
CID 136823782
5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 135473878
2-[2-ethoxy-4-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile
CID 136691578
(5E)-2-(4-bromophenyl)imino-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137063676

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[2-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile (CID 137044393) is 2-[2-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[2-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[2-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile is CCc1ccc(/N=C2\NC(=O)/C(=C/c3ccccc3OCC#N)S2)cc1.
What is the InChIKey of 2-[2-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile?
The InChIKey is XJHNCYVPJCYJJN-AQTBWJFISA-N. The full InChI is InChI=1S/C20H17N3O2S/c1-2-14-7-9-16(10-8-14)22-20-23-19(24)18(26-20)13-15-5-3-4-6-17(15)25-12-11-21/h3-10,13H,2,12H2,1H3,(H,22,23,24)/b18-13-.
What are the key properties of 2-[2-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile?
2-[2-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile has a molecular weight of 363.44 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile is sourced from PubChem (CID 137044393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).