4-(2,2-dimethylpropoxy)-6-[(2-imino-4-oxo-1,3-thiazolidin-5-yl)methyl]quinoline-3-carbonitrile

C19H20N4O2S — CID 174528252

IUPAC4-(2,2-dimethylpropoxy)-6-[(2-imino-4-oxo-1,3-thiazolidin-5-yl)methyl]quinoline-3-carbonitrile
SMILES[H]/N=C1/NC(=O)C(Cc2ccc3ncc(C#N)c(OCC(C)(C)C)c3c2)S1
InChIInChI=1S/C19H20N4O2S/c1-19(2,3)10-25-16-12(8-20)9-22-14-5-4-11(6-13(14)16)7-15-17(24)23-18(21)26-15/h4-6,9,15H,7,10H2,1-3H3,(H2,21,23,24)
InChIKeyKSJIOIUJKJVGFY-UHFFFAOYSA-N
MW368.46 g/mol
LogP3.24
Rot. Bonds4

About 4-(2,2-dimethylpropoxy)-6-[(2-imino-4-oxo-1,3-thiazolidin-5-yl)methyl]quinoline-3-carbonitrile

4-(2,2-dimethylpropoxy)-6-[(2-imino-4-oxo-1,3-thiazolidin-5-yl)methyl]quinoline-3-carbonitrile (PubChem CID 174528252) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is 4-(2,2-dimethylpropoxy)-6-[(2-imino-4-oxo-1,3-thiazolidin-5-yl)methyl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(2,2-dimethylpropoxy)-6-[(2-imino-4-oxo-1,3-thiazolidin-5-yl)methyl]quinoline-3-carbonitrile
PubChem CID174528252
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC Name4-(2,2-dimethylpropoxy)-6-[(2-imino-4-oxo-1,3-thiazolidin-5-yl)methyl]quinoline-3-carbonitrile
SMILES[H]/N=C1/NC(=O)C(Cc2ccc3ncc(C#N)c(OCC(C)(C)C)c3c2)S1
InChIInChI=1S/C19H20N4O2S/c1-19(2,3)10-25-16-12(8-20)9-22-14-5-4-11(6-13(14)16)7-15-17(24)23-18(21)26-15/h4-6,9,15H,7,10H2,1-3H3,(H2,21,23,24)
InChIKeyKSJIOIUJKJVGFY-UHFFFAOYSA-N
XLogP3.24
TPSA98.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-(2,2-dimethylpropoxy)-6-[(2-imino-4-oxo-1,3-thiazolidin-5-yl)methyl]quinoline-3-carbonitrile with MolForge

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Related Compounds

6-[[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]-4-phenylquinoline-3-carbonitrile
CID 174528257
6-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-1-ylidene)methyl]-4-(2,2,2-trifluoroethoxy)quinoline-3-carbonitrile
CID 173114792
ethyl 2-[N-benzoyl-4-[(2-imino-4-oxo-1,3-thiazolidin-5-yl)methyl]anilino]acetate
CID 139690516
6-formyl-4-(2,2,2-trifluoroethoxy)quinoline-3-carbonitrile
CID 58585870
5-[(5-benzoyl-2-methoxyphenyl)methyl]-2-imino-1,3-thiazolidin-4-one
CID 172707194
4-[3-(4-chlorophenoxy)propoxy]-6-methoxyquinoline-3-carbonitrile
CID 166329872
1-[3-cyano-6-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]quinolin-4-yl]propan-2-yl methanesulfonate
CID 173489011
4-tert-butyl-6-methylquinoline-3-carbonitrile
CID 105482297
4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-1-ylidene)methyl]quinoline-3-carbonitrile
CID 173114877
4-ethoxy-6-[[4-oxo-2-[[4-(trifluoromethyl)-2-pyridinyl]methylimino]-1,3-thiazolidin-5-ylidene]methyl]quinoline-3-carbonitrile
CID 136658652
6-ethyl-4-hydrazinylquinoline-3-carbonitrile
CID 62251966
5-[[4-(3,3-dimethylbutyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 54157642

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropoxy)-6-[(2-imino-4-oxo-1,3-thiazolidin-5-yl)methyl]quinoline-3-carbonitrile?
The IUPAC name of 4-(2,2-dimethylpropoxy)-6-[(2-imino-4-oxo-1,3-thiazolidin-5-yl)methyl]quinoline-3-carbonitrile (CID 174528252) is 4-(2,2-dimethylpropoxy)-6-[(2-imino-4-oxo-1,3-thiazolidin-5-yl)methyl]quinoline-3-carbonitrile.
What is the SMILES notation for 4-(2,2-dimethylpropoxy)-6-[(2-imino-4-oxo-1,3-thiazolidin-5-yl)methyl]quinoline-3-carbonitrile?
The canonical SMILES for 4-(2,2-dimethylpropoxy)-6-[(2-imino-4-oxo-1,3-thiazolidin-5-yl)methyl]quinoline-3-carbonitrile is [H]/N=C1/NC(=O)C(Cc2ccc3ncc(C#N)c(OCC(C)(C)C)c3c2)S1.
What is the InChIKey of 4-(2,2-dimethylpropoxy)-6-[(2-imino-4-oxo-1,3-thiazolidin-5-yl)methyl]quinoline-3-carbonitrile?
The InChIKey is KSJIOIUJKJVGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S/c1-19(2,3)10-25-16-12(8-20)9-22-14-5-4-11(6-13(14)16)7-15-17(24)23-18(21)26-15/h4-6,9,15H,7,10H2,1-3H3,(H2,21,23,24).
What are the key properties of 4-(2,2-dimethylpropoxy)-6-[(2-imino-4-oxo-1,3-thiazolidin-5-yl)methyl]quinoline-3-carbonitrile?
4-(2,2-dimethylpropoxy)-6-[(2-imino-4-oxo-1,3-thiazolidin-5-yl)methyl]quinoline-3-carbonitrile has a molecular weight of 368.46 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropoxy)-6-[(2-imino-4-oxo-1,3-thiazolidin-5-yl)methyl]quinoline-3-carbonitrile is sourced from PubChem (CID 174528252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).