4-ethoxy-6-[[2-(2-hydroxy-2-phenylethyl)imino-4-oxo-1,3-thiazolidin-1-ylidene]methyl]quinoline-3-carbonitrile

C24H22N4O3S — CID 136639510

IUPAC4-ethoxy-6-[[2-(2-hydroxy-2-phenylethyl)imino-4-oxo-1,3-thiazolidin-1-ylidene]methyl]quinoline-3-carbonitrile
SMILESCCOc1c(C#N)cnc2ccc(C=S3CC(=O)N/C3=N\CC(O)c3ccccc3)cc12
InChIInChI=1S/C24H22N4O3S/c1-2-31-23-18(11-25)12-26-20-9-8-16(10-19(20)23)14-32-15-22(30)28-24(32)27-13-21(29)17-6-4-3-5-7-17/h3-10,12,14,21,29H,2,13,15H2,1H3,(H,27,28,30)
InChIKeyQRZHJZNRPDMIOM-UHFFFAOYSA-N
MW446.53 g/mol
LogP3.14
Rot. Bonds6

About 4-ethoxy-6-[[2-(2-hydroxy-2-phenylethyl)imino-4-oxo-1,3-thiazolidin-1-ylidene]methyl]quinoline-3-carbonitrile

4-ethoxy-6-[[2-(2-hydroxy-2-phenylethyl)imino-4-oxo-1,3-thiazolidin-1-ylidene]methyl]quinoline-3-carbonitrile (PubChem CID 136639510) has the molecular formula C24H22N4O3S and a molecular weight of 446.53 g/mol. Its IUPAC name is 4-ethoxy-6-[[2-(2-hydroxy-2-phenylethyl)imino-4-oxo-1,3-thiazolidin-1-ylidene]methyl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-ethoxy-6-[[2-(2-hydroxy-2-phenylethyl)imino-4-oxo-1,3-thiazolidin-1-ylidene]methyl]quinoline-3-carbonitrile
PubChem CID136639510
Molecular FormulaC24H22N4O3S
Molecular Weight446.53 g/mol
Exact Mass446.14
IUPAC Name4-ethoxy-6-[[2-(2-hydroxy-2-phenylethyl)imino-4-oxo-1,3-thiazolidin-1-ylidene]methyl]quinoline-3-carbonitrile
SMILESCCOc1c(C#N)cnc2ccc(C=S3CC(=O)N/C3=N\CC(O)c3ccccc3)cc12
InChIInChI=1S/C24H22N4O3S/c1-2-31-23-18(11-25)12-26-20-9-8-16(10-19(20)23)14-32-15-22(30)28-24(32)27-13-21(29)17-6-4-3-5-7-17/h3-10,12,14,21,29H,2,13,15H2,1H3,(H,27,28,30)
InChIKeyQRZHJZNRPDMIOM-UHFFFAOYSA-N
XLogP3.14
TPSA107.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-6-[[2-(2-hydroxy-2-phenylethyl)imino-4-oxo-1,3-thiazolidin-1-ylidene]methyl]quinoline-3-carbonitrile?
The IUPAC name of 4-ethoxy-6-[[2-(2-hydroxy-2-phenylethyl)imino-4-oxo-1,3-thiazolidin-1-ylidene]methyl]quinoline-3-carbonitrile (CID 136639510) is 4-ethoxy-6-[[2-(2-hydroxy-2-phenylethyl)imino-4-oxo-1,3-thiazolidin-1-ylidene]methyl]quinoline-3-carbonitrile.
What is the SMILES notation for 4-ethoxy-6-[[2-(2-hydroxy-2-phenylethyl)imino-4-oxo-1,3-thiazolidin-1-ylidene]methyl]quinoline-3-carbonitrile?
The canonical SMILES for 4-ethoxy-6-[[2-(2-hydroxy-2-phenylethyl)imino-4-oxo-1,3-thiazolidin-1-ylidene]methyl]quinoline-3-carbonitrile is CCOc1c(C#N)cnc2ccc(C=S3CC(=O)N/C3=N\CC(O)c3ccccc3)cc12.
What is the InChIKey of 4-ethoxy-6-[[2-(2-hydroxy-2-phenylethyl)imino-4-oxo-1,3-thiazolidin-1-ylidene]methyl]quinoline-3-carbonitrile?
The InChIKey is QRZHJZNRPDMIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3S/c1-2-31-23-18(11-25)12-26-20-9-8-16(10-19(20)23)14-32-15-22(30)28-24(32)27-13-21(29)17-6-4-3-5-7-17/h3-10,12,14,21,29H,2,13,15H2,1H3,(H,27,28,30).
What are the key properties of 4-ethoxy-6-[[2-(2-hydroxy-2-phenylethyl)imino-4-oxo-1,3-thiazolidin-1-ylidene]methyl]quinoline-3-carbonitrile?
4-ethoxy-6-[[2-(2-hydroxy-2-phenylethyl)imino-4-oxo-1,3-thiazolidin-1-ylidene]methyl]quinoline-3-carbonitrile has a molecular weight of 446.53 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-6-[[2-(2-hydroxy-2-phenylethyl)imino-4-oxo-1,3-thiazolidin-1-ylidene]methyl]quinoline-3-carbonitrile is sourced from PubChem (CID 136639510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).