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

C20H17N3O3S — CID 136691578

IUPAC2-[2-ethoxy-4-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile
SMILESCCOc1cc(C=C2S/C(=N/c3ccccc3)NC2=O)ccc1OCC#N
InChIInChI=1S/C20H17N3O3S/c1-2-25-17-12-14(8-9-16(17)26-11-10-21)13-18-19(24)23-20(27-18)22-15-6-4-3-5-7-15/h3-9,12-13H,2,11H2,1H3,(H,22,23,24)
InChIKeyLDILWQXGJLSRBW-UHFFFAOYSA-N
MW379.44 g/mol
LogP3.88
Rot. Bonds6

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

2-[2-ethoxy-4-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile (PubChem CID 136691578) has the molecular formula C20H17N3O3S and a molecular weight of 379.44 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-ethoxy-4-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile
PubChem CID136691578
Molecular FormulaC20H17N3O3S
Molecular Weight379.44 g/mol
Exact Mass379.10
IUPAC Name2-[2-ethoxy-4-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile
SMILESCCOc1cc(C=C2S/C(=N/c3ccccc3)NC2=O)ccc1OCC#N
InChIInChI=1S/C20H17N3O3S/c1-2-25-17-12-14(8-9-16(17)26-11-10-21)13-18-19(24)23-20(27-18)22-15-6-4-3-5-7-15/h3-9,12-13H,2,11H2,1H3,(H,22,23,24)
InChIKeyLDILWQXGJLSRBW-UHFFFAOYSA-N
XLogP3.88
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(5Z)-5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135841242
2-[4-[(Z)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetonitrile
CID 135548501
(5Z)-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137137180
(5Z)-5-[[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 137069519
(5E)-5-[[3-ethoxy-4-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 137071096
(5Z)-5-[(3-methoxy-4-propoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135841224
2-[2-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile
CID 135641352
2-[2-ethoxy-4-[(Z)-(4-oxo-2-phenylimino-3-propyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile
CID 56696671
(5E)-2-(3-chlorophenyl)imino-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137063265
(5E)-2-(3,4-dimethylphenyl)imino-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137118123
(5E)-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135900936
[2-ethoxy-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-nitrobenzenesulfonate
CID 137020530

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-4-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[2-ethoxy-4-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile (CID 136691578) is 2-[2-ethoxy-4-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[2-ethoxy-4-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[2-ethoxy-4-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile is CCOc1cc(C=C2S/C(=N/c3ccccc3)NC2=O)ccc1OCC#N.
What is the InChIKey of 2-[2-ethoxy-4-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile?
The InChIKey is LDILWQXGJLSRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3S/c1-2-25-17-12-14(8-9-16(17)26-11-10-21)13-18-19(24)23-20(27-18)22-15-6-4-3-5-7-15/h3-9,12-13H,2,11H2,1H3,(H,22,23,24).
What are the key properties of 2-[2-ethoxy-4-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile?
2-[2-ethoxy-4-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile has a molecular weight of 379.44 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-4-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile is sourced from PubChem (CID 136691578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).