4-[5-[(Z)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile

C21H12FN3O2S — CID 137150798

IUPAC4-[5-[(Z)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(/C=C3\S/C(=N/c4ccc(F)cc4)NC3=O)o2)cc1
InChIInChI=1S/C21H12FN3O2S/c22-15-5-7-16(8-6-15)24-21-25-20(26)19(28-21)11-17-9-10-18(27-17)14-3-1-13(12-23)2-4-14/h1-11H,(H,24,25,26)/b19-11-
InChIKeyULWASLAGJCROIB-ODLFYWEKSA-N
MW389.41 g/mol
LogP4.85
Rot. Bonds3

About 4-[5-[(Z)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile

4-[5-[(Z)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile (PubChem CID 137150798) has the molecular formula C21H12FN3O2S and a molecular weight of 389.41 g/mol. Its IUPAC name is 4-[5-[(Z)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-[(Z)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile
PubChem CID137150798
Molecular FormulaC21H12FN3O2S
Molecular Weight389.41 g/mol
Exact Mass389.06
IUPAC Name4-[5-[(Z)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(/C=C3\S/C(=N/c4ccc(F)cc4)NC3=O)o2)cc1
InChIInChI=1S/C21H12FN3O2S/c22-15-5-7-16(8-6-15)24-21-25-20(26)19(28-21)11-17-9-10-18(27-17)14-3-1-13(12-23)2-4-14/h1-11H,(H,24,25,26)/b19-11-
InChIKeyULWASLAGJCROIB-ODLFYWEKSA-N
XLogP4.85
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135487160
2-chloro-5-[5-[(Z)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 137034456
5-[(5-bromofuran-2-yl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 135486608
(5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135512915
(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137050671
(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135844486
5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 2844288
(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135403842
(5E)-2-cyclopentylimino-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 135797648
(5E)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1354400
(5Z)-2-(4-methoxyphenyl)imino-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 136782321
5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one
CID 135487181

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(Z)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile?
The IUPAC name of 4-[5-[(Z)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile (CID 137150798) is 4-[5-[(Z)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile.
What is the SMILES notation for 4-[5-[(Z)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile?
The canonical SMILES for 4-[5-[(Z)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile is N#Cc1ccc(-c2ccc(/C=C3\S/C(=N/c4ccc(F)cc4)NC3=O)o2)cc1.
What is the InChIKey of 4-[5-[(Z)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile?
The InChIKey is ULWASLAGJCROIB-ODLFYWEKSA-N. The full InChI is InChI=1S/C21H12FN3O2S/c22-15-5-7-16(8-6-15)24-21-25-20(26)19(28-21)11-17-9-10-18(27-17)14-3-1-13(12-23)2-4-14/h1-11H,(H,24,25,26)/b19-11-.
What are the key properties of 4-[5-[(Z)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile?
4-[5-[(Z)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile has a molecular weight of 389.41 g/mol, XLogP of 4.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(Z)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile is sourced from PubChem (CID 137150798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).