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

C23H17N3O3S — CID 6505246

IUPAC4-[5-[(Z)-[2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile
SMILESCOc1ccc(/N=C2/S/C(=C\c3ccc(-c4ccc(C#N)cc4)o3)C(=O)N2C)cc1
InChIInChI=1S/C23H17N3O3S/c1-26-22(27)21(30-23(26)25-17-7-9-18(28-2)10-8-17)13-19-11-12-20(29-19)16-5-3-15(14-24)4-6-16/h3-13H,1-2H3/b21-13-,25-23+
InChIKeyJFVNGLBPVMODMQ-IAUUDGPGSA-N
MW415.47 g/mol
LogP5.06
Rot. Bonds4

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

4-[5-[(Z)-[2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile (PubChem CID 6505246) has the molecular formula C23H17N3O3S and a molecular weight of 415.47 g/mol. Its IUPAC name is 4-[5-[(Z)-[2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-[(Z)-[2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile
PubChem CID6505246
Molecular FormulaC23H17N3O3S
Molecular Weight415.47 g/mol
Exact Mass415.10
IUPAC Name4-[5-[(Z)-[2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile
SMILESCOc1ccc(/N=C2/S/C(=C\c3ccc(-c4ccc(C#N)cc4)o3)C(=O)N2C)cc1
InChIInChI=1S/C23H17N3O3S/c1-26-22(27)21(30-23(26)25-17-7-9-18(28-2)10-8-17)13-19-11-12-20(29-19)16-5-3-15(14-24)4-6-16/h3-13H,1-2H3/b21-13-,25-23+
InChIKeyJFVNGLBPVMODMQ-IAUUDGPGSA-N
XLogP5.06
TPSA78.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.47
LogP ≤ 55.06
H-Bond Donors ≤ 50
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-[[5-(4-methoxyphenyl)furan-2-yl]methylidene]-3-methyl-2-phenylimino-1,3-thiazolidin-4-one
CID 88888210
4-[5-[(Z)-[3-methyl-4-oxo-2-(4-piperidin-1-ylphenyl)imino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile
CID 126029967
2-(4-methoxyphenyl)imino-3-methyl-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 73385393
(5Z)-3-methyl-2-(4-methylphenyl)imino-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 88888408
(5Z)-2-(4-methoxyphenyl)imino-5-[(4-methoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 155552606
2-(4-methoxyphenyl)imino-3-methyl-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 4664067
3-ethyl-2-(4-methoxyphenyl)imino-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 1233204
4-[5-[(Z)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile
CID 137150798
(5Z)-2-(4-methoxyphenyl)imino-3-methyl-5-[(5-methylthiophen-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 1233181
2-(4-methoxyphenyl)imino-3-methyl-5-[(5-methylthiophen-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 1233182
(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135403842
methyl 4-[[(5E)-3-methyl-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 9485316

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(Z)-[2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile?
The IUPAC name of 4-[5-[(Z)-[2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile (CID 6505246) is 4-[5-[(Z)-[2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile.
What is the SMILES notation for 4-[5-[(Z)-[2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile?
The canonical SMILES for 4-[5-[(Z)-[2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile is COc1ccc(/N=C2/S/C(=C\c3ccc(-c4ccc(C#N)cc4)o3)C(=O)N2C)cc1.
What is the InChIKey of 4-[5-[(Z)-[2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile?
The InChIKey is JFVNGLBPVMODMQ-IAUUDGPGSA-N. The full InChI is InChI=1S/C23H17N3O3S/c1-26-22(27)21(30-23(26)25-17-7-9-18(28-2)10-8-17)13-19-11-12-20(29-19)16-5-3-15(14-24)4-6-16/h3-13H,1-2H3/b21-13-,25-23+.
What are the key properties of 4-[5-[(Z)-[2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile?
4-[5-[(Z)-[2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile has a molecular weight of 415.47 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(Z)-[2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile is sourced from PubChem (CID 6505246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).