4-ethoxy-6-[(Z)-[2-[(1R)-2-hydroxy-1-phenylethyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]quinoline-3-carbonitrile

C24H20N4O3S — CID 135461420

IUPAC4-ethoxy-6-[(Z)-[2-[(1R)-2-hydroxy-1-phenylethyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]quinoline-3-carbonitrile
SMILESCCOc1c(C#N)cnc2ccc(/C=C3\S/C(=N/[C@@H](CO)c4ccccc4)NC3=O)cc12
InChIInChI=1S/C24H20N4O3S/c1-2-31-22-17(12-25)13-26-19-9-8-15(10-18(19)22)11-21-23(30)28-24(32-21)27-20(14-29)16-6-4-3-5-7-16/h3-11,13,20,29H,2,14H2,1H3,(H,27,28,30)/b21-11-/t20-/m0/s1
InChIKeyIYZALMHWQWBBKN-KMRXCDNJSA-N
MW444.52 g/mol
LogP3.80
Rot. Bonds6

About 4-ethoxy-6-[(Z)-[2-[(1R)-2-hydroxy-1-phenylethyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]quinoline-3-carbonitrile

4-ethoxy-6-[(Z)-[2-[(1R)-2-hydroxy-1-phenylethyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]quinoline-3-carbonitrile (PubChem CID 135461420) has the molecular formula C24H20N4O3S and a molecular weight of 444.52 g/mol. Its IUPAC name is 4-ethoxy-6-[(Z)-[2-[(1R)-2-hydroxy-1-phenylethyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-ethoxy-6-[(Z)-[2-[(1R)-2-hydroxy-1-phenylethyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]quinoline-3-carbonitrile
PubChem CID135461420
Molecular FormulaC24H20N4O3S
Molecular Weight444.52 g/mol
Exact Mass444.13
IUPAC Name4-ethoxy-6-[(Z)-[2-[(1R)-2-hydroxy-1-phenylethyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]quinoline-3-carbonitrile
SMILESCCOc1c(C#N)cnc2ccc(/C=C3\S/C(=N/[C@@H](CO)c4ccccc4)NC3=O)cc12
InChIInChI=1S/C24H20N4O3S/c1-2-31-22-17(12-25)13-26-19-9-8-15(10-18(19)22)11-21-23(30)28-24(32-21)27-20(14-29)16-6-4-3-5-7-16/h3-11,13,20,29H,2,14H2,1H3,(H,27,28,30)/b21-11-/t20-/m0/s1
InChIKeyIYZALMHWQWBBKN-KMRXCDNJSA-N
XLogP3.80
TPSA107.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

5-[(4-ethoxyquinolin-6-yl)methylidene]-2-[(1R)-2-hydroxy-1-phenylethyl]imino-1,3-thiazolidin-4-one
CID 136631016
4-ethoxy-6-[[4-oxo-2-[[4-(trifluoromethyl)-2-pyridinyl]methylimino]-1,3-thiazolidin-5-ylidene]methyl]quinoline-3-carbonitrile
CID 136658652
4-ethoxy-6-[[2-(2-hydroxy-2-phenylethyl)imino-4-oxo-1,3-thiazolidin-1-ylidene]methyl]quinoline-3-carbonitrile
CID 136639510
N-[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
CID 137131131
2-[1-(2-fluorophenyl)-2-hydroxyethyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 136656883
ethyl 4-chloro-6-[[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]quinoline-3-carboxylate
CID 136642235
2-(2-hydroxy-1-thiophen-2-ylethyl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 136648319
N-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
CID 137126774
1-[3-cyano-6-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]quinolin-4-yl]propan-2-yl methanesulfonate
CID 173489011
6-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-propan-2-yloxyquinoline-3-carbonitrile
CID 73009367
ethyl 6-[[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]quinoline-3-carboxylate
CID 136509892
N-[(5Z)-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
CID 137126720

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-6-[(Z)-[2-[(1R)-2-hydroxy-1-phenylethyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]quinoline-3-carbonitrile?
The IUPAC name of 4-ethoxy-6-[(Z)-[2-[(1R)-2-hydroxy-1-phenylethyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]quinoline-3-carbonitrile (CID 135461420) is 4-ethoxy-6-[(Z)-[2-[(1R)-2-hydroxy-1-phenylethyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]quinoline-3-carbonitrile.
What is the SMILES notation for 4-ethoxy-6-[(Z)-[2-[(1R)-2-hydroxy-1-phenylethyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]quinoline-3-carbonitrile?
The canonical SMILES for 4-ethoxy-6-[(Z)-[2-[(1R)-2-hydroxy-1-phenylethyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]quinoline-3-carbonitrile is CCOc1c(C#N)cnc2ccc(/C=C3\S/C(=N/[C@@H](CO)c4ccccc4)NC3=O)cc12.
What is the InChIKey of 4-ethoxy-6-[(Z)-[2-[(1R)-2-hydroxy-1-phenylethyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]quinoline-3-carbonitrile?
The InChIKey is IYZALMHWQWBBKN-KMRXCDNJSA-N. The full InChI is InChI=1S/C24H20N4O3S/c1-2-31-22-17(12-25)13-26-19-9-8-15(10-18(19)22)11-21-23(30)28-24(32-21)27-20(14-29)16-6-4-3-5-7-16/h3-11,13,20,29H,2,14H2,1H3,(H,27,28,30)/b21-11-/t20-/m0/s1.
What are the key properties of 4-ethoxy-6-[(Z)-[2-[(1R)-2-hydroxy-1-phenylethyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]quinoline-3-carbonitrile?
4-ethoxy-6-[(Z)-[2-[(1R)-2-hydroxy-1-phenylethyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]quinoline-3-carbonitrile has a molecular weight of 444.52 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-6-[(Z)-[2-[(1R)-2-hydroxy-1-phenylethyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]quinoline-3-carbonitrile is sourced from PubChem (CID 135461420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).