6-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-1-ylidene)methyl]-4-(2-methoxyethoxy)quinoline-3-carbonitrile

C17H16N4O3S — CID 173114789

IUPAC6-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-1-ylidene)methyl]-4-(2-methoxyethoxy)quinoline-3-carbonitrile
SMILES[H]/N=C1\NC(=O)C\S1=C\c1ccc2ncc(C#N)c(OCCOC)c2c1
InChIInChI=1S/C17H16N4O3S/c1-23-4-5-24-16-12(7-18)8-20-14-3-2-11(6-13(14)16)9-25-10-15(22)21-17(25)19/h2-3,6,8-9H,4-5,10H2,1H3,(H2,19,21,22)
InChIKeyUFQZARHLFUKCSQ-UHFFFAOYSA-N
MW356.41 g/mol
LogP1.62
Rot. Bonds5

About 6-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-1-ylidene)methyl]-4-(2-methoxyethoxy)quinoline-3-carbonitrile

6-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-1-ylidene)methyl]-4-(2-methoxyethoxy)quinoline-3-carbonitrile (PubChem CID 173114789) has the molecular formula C17H16N4O3S and a molecular weight of 356.41 g/mol. Its IUPAC name is 6-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-1-ylidene)methyl]-4-(2-methoxyethoxy)quinoline-3-carbonitrile.

Molecular Properties

Compound Name6-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-1-ylidene)methyl]-4-(2-methoxyethoxy)quinoline-3-carbonitrile
PubChem CID173114789
Molecular FormulaC17H16N4O3S
Molecular Weight356.41 g/mol
Exact Mass356.09
IUPAC Name6-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-1-ylidene)methyl]-4-(2-methoxyethoxy)quinoline-3-carbonitrile
SMILES[H]/N=C1\NC(=O)C\S1=C\c1ccc2ncc(C#N)c(OCCOC)c2c1
InChIInChI=1S/C17H16N4O3S/c1-23-4-5-24-16-12(7-18)8-20-14-3-2-11(6-13(14)16)9-25-10-15(22)21-17(25)19/h2-3,6,8-9H,4-5,10H2,1H3,(H2,19,21,22)
InChIKeyUFQZARHLFUKCSQ-UHFFFAOYSA-N
XLogP1.62
TPSA108.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 6-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-1-ylidene)methyl]-4-(2-methoxyethoxy)quinoline-3-carbonitrile?
The IUPAC name of 6-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-1-ylidene)methyl]-4-(2-methoxyethoxy)quinoline-3-carbonitrile (CID 173114789) is 6-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-1-ylidene)methyl]-4-(2-methoxyethoxy)quinoline-3-carbonitrile.
What is the SMILES notation for 6-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-1-ylidene)methyl]-4-(2-methoxyethoxy)quinoline-3-carbonitrile?
The canonical SMILES for 6-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-1-ylidene)methyl]-4-(2-methoxyethoxy)quinoline-3-carbonitrile is [H]/N=C1\NC(=O)C\S1=C\c1ccc2ncc(C#N)c(OCCOC)c2c1.
What is the InChIKey of 6-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-1-ylidene)methyl]-4-(2-methoxyethoxy)quinoline-3-carbonitrile?
The InChIKey is UFQZARHLFUKCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3S/c1-23-4-5-24-16-12(7-18)8-20-14-3-2-11(6-13(14)16)9-25-10-15(22)21-17(25)19/h2-3,6,8-9H,4-5,10H2,1H3,(H2,19,21,22).
What are the key properties of 6-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-1-ylidene)methyl]-4-(2-methoxyethoxy)quinoline-3-carbonitrile?
6-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-1-ylidene)methyl]-4-(2-methoxyethoxy)quinoline-3-carbonitrile has a molecular weight of 356.41 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-1-ylidene)methyl]-4-(2-methoxyethoxy)quinoline-3-carbonitrile is sourced from PubChem (CID 173114789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).