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

C19H14FN3O3S — CID 135548501

IUPAC2-[4-[(Z)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetonitrile
SMILESCOc1cc(/C=C2\S/C(=N/c3ccc(F)cc3)NC2=O)ccc1OCC#N
InChIInChI=1S/C19H14FN3O3S/c1-25-16-10-12(2-7-15(16)26-9-8-21)11-17-18(24)23-19(27-17)22-14-5-3-13(20)4-6-14/h2-7,10-11H,9H2,1H3,(H,22,23,24)/b17-11-
InChIKeyNYMSRHNUIUOBTO-BOPFTXTBSA-N
MW383.40 g/mol
LogP3.63
Rot. Bonds5

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

2-[4-[(Z)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetonitrile (PubChem CID 135548501) has the molecular formula C19H14FN3O3S and a molecular weight of 383.40 g/mol. Its IUPAC name is 2-[4-[(Z)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[(Z)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetonitrile
PubChem CID135548501
Molecular FormulaC19H14FN3O3S
Molecular Weight383.40 g/mol
Exact Mass383.07
IUPAC Name2-[4-[(Z)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetonitrile
SMILESCOc1cc(/C=C2\S/C(=N/c3ccc(F)cc3)NC2=O)ccc1OCC#N
InChIInChI=1S/C19H14FN3O3S/c1-25-16-10-12(2-7-15(16)26-9-8-21)11-17-18(24)23-19(27-17)22-14-5-3-13(20)4-6-14/h2-7,10-11H,9H2,1H3,(H,22,23,24)/b17-11-
InChIKeyNYMSRHNUIUOBTO-BOPFTXTBSA-N
XLogP3.63
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.63
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

2-[2-bromo-4-[(Z)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetonitrile
CID 137035764
(5Z)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-hydroxyphenyl)imino-1,3-thiazolidin-4-one
CID 135599279
5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135531938
2-[2-ethoxy-4-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile
CID 136691578
(5Z)-2-(4-fluorophenyl)imino-5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135904986
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135420895
(5E)-2-(4-fluorophenyl)imino-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137034563
(5Z)-5-[(3-methoxy-4-propoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135841224
N-(4-fluorophenyl)-2-[2-methoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 137051023
(5E)-2-(4-fluorophenyl)imino-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 137034501
(5Z)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137069971
1,1,1-trifluoro-N-[4-[[(5E)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]methanesulfonamide
CID 135878339

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetonitrile?
The IUPAC name of 2-[4-[(Z)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetonitrile (CID 135548501) is 2-[4-[(Z)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[(Z)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetonitrile?
The canonical SMILES for 2-[4-[(Z)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetonitrile is COc1cc(/C=C2\S/C(=N/c3ccc(F)cc3)NC2=O)ccc1OCC#N.
What is the InChIKey of 2-[4-[(Z)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetonitrile?
The InChIKey is NYMSRHNUIUOBTO-BOPFTXTBSA-N. The full InChI is InChI=1S/C19H14FN3O3S/c1-25-16-10-12(2-7-15(16)26-9-8-21)11-17-18(24)23-19(27-17)22-14-5-3-13(20)4-6-14/h2-7,10-11H,9H2,1H3,(H,22,23,24)/b17-11-.
What are the key properties of 2-[4-[(Z)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetonitrile?
2-[4-[(Z)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetonitrile has a molecular weight of 383.40 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetonitrile is sourced from PubChem (CID 135548501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).