2-[2-[(3-butyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile

C22H21N3O2S — CID 71945351

IUPAC2-[2-[(3-butyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile
SMILESCCCCN1C(=O)C(=Cc2ccccc2OCC#N)S/C1=N\c1ccccc1
InChIInChI=1S/C22H21N3O2S/c1-2-3-14-25-21(26)20(28-22(25)24-18-10-5-4-6-11-18)16-17-9-7-8-12-19(17)27-15-13-23/h4-12,16H,2-3,14-15H2,1H3/b20-16?,24-22-
InChIKeyLLZNUETVPRLAMW-MEXBPEPLSA-N
MW391.50 g/mol
LogP4.99
Rot. Bonds7

About 2-[2-[(3-butyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile

2-[2-[(3-butyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile (PubChem CID 71945351) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is 2-[2-[(3-butyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-[(3-butyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile
PubChem CID71945351
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC Name2-[2-[(3-butyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile
SMILESCCCCN1C(=O)C(=Cc2ccccc2OCC#N)S/C1=N\c1ccccc1
InChIInChI=1S/C22H21N3O2S/c1-2-3-14-25-21(26)20(28-22(25)24-18-10-5-4-6-11-18)16-17-9-7-8-12-19(17)27-15-13-23/h4-12,16H,2-3,14-15H2,1H3/b20-16?,24-22-
InChIKeyLLZNUETVPRLAMW-MEXBPEPLSA-N
XLogP4.99
TPSA65.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 54.99
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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Related Compounds

(5E)-5-[(2-butoxyphenyl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one
CID 9485001
2-[2-[[2-(4-methoxyphenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile
CID 4570767
2-[2-ethoxy-4-[(Z)-(4-oxo-2-phenylimino-3-propyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile
CID 56696671
(5Z)-5-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one
CID 9485025
(5Z)-5-benzylidene-3-hexadecyl-2-phenylimino-1,3-thiazolidin-4-one
CID 6283091
2-[4-[[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile
CID 4264773
3-ethyl-5-[(3-methoxy-2-pentoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 4258753
4-[[5-[[2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 3521417
(5E)-5-[(2-butoxyphenyl)methylidene]-2-(4-ethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 9485073
3-(2-methoxyethyl)-2-phenylimino-5-[(2-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 5204943
2-[2-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile
CID 135641352
(5Z)-3-butyl-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126063672

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-butyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[2-[(3-butyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile (CID 71945351) is 2-[2-[(3-butyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[2-[(3-butyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[2-[(3-butyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile is CCCCN1C(=O)C(=Cc2ccccc2OCC#N)S/C1=N\c1ccccc1.
What is the InChIKey of 2-[2-[(3-butyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile?
The InChIKey is LLZNUETVPRLAMW-MEXBPEPLSA-N. The full InChI is InChI=1S/C22H21N3O2S/c1-2-3-14-25-21(26)20(28-22(25)24-18-10-5-4-6-11-18)16-17-9-7-8-12-19(17)27-15-13-23/h4-12,16H,2-3,14-15H2,1H3/b20-16?,24-22-.
What are the key properties of 2-[2-[(3-butyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile?
2-[2-[(3-butyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile has a molecular weight of 391.50 g/mol, XLogP of 4.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-butyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile is sourced from PubChem (CID 71945351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).