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

C22H24N4O4S — CID 136622302

IUPAC6-[(2-cyclopropylimino-4-oxo-1,3-thiazolidin-1-ylidene)methyl]-4-[2-(2-methoxyethoxy)ethoxy]quinoline-3-carbonitrile
SMILESCOCCOCCOc1c(C#N)cnc2ccc(C=S3CC(=O)N/C3=N\C3CC3)cc12
InChIInChI=1S/C22H24N4O4S/c1-28-6-7-29-8-9-30-21-16(11-23)12-24-19-5-2-15(10-18(19)21)13-31-14-20(27)26-22(31)25-17-3-4-17/h2,5,10,12-13,17H,3-4,6-9,14H2,1H3,(H,25,26,27)
InChIKeySOBLCWPTTRAMOV-UHFFFAOYSA-N
MW440.53 g/mol
LogP2.22
Rot. Bonds9

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

6-[(2-cyclopropylimino-4-oxo-1,3-thiazolidin-1-ylidene)methyl]-4-[2-(2-methoxyethoxy)ethoxy]quinoline-3-carbonitrile (PubChem CID 136622302) has the molecular formula C22H24N4O4S and a molecular weight of 440.53 g/mol. Its IUPAC name is 6-[(2-cyclopropylimino-4-oxo-1,3-thiazolidin-1-ylidene)methyl]-4-[2-(2-methoxyethoxy)ethoxy]quinoline-3-carbonitrile.

Molecular Properties

Compound Name6-[(2-cyclopropylimino-4-oxo-1,3-thiazolidin-1-ylidene)methyl]-4-[2-(2-methoxyethoxy)ethoxy]quinoline-3-carbonitrile
PubChem CID136622302
Molecular FormulaC22H24N4O4S
Molecular Weight440.53 g/mol
Exact Mass440.15
IUPAC Name6-[(2-cyclopropylimino-4-oxo-1,3-thiazolidin-1-ylidene)methyl]-4-[2-(2-methoxyethoxy)ethoxy]quinoline-3-carbonitrile
SMILESCOCCOCCOc1c(C#N)cnc2ccc(C=S3CC(=O)N/C3=N\C3CC3)cc12
InChIInChI=1S/C22H24N4O4S/c1-28-6-7-29-8-9-30-21-16(11-23)12-24-19-5-2-15(10-18(19)21)13-31-14-20(27)26-22(31)25-17-3-4-17/h2,5,10,12-13,17H,3-4,6-9,14H2,1H3,(H,25,26,27)
InChIKeySOBLCWPTTRAMOV-UHFFFAOYSA-N
XLogP2.22
TPSA105.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(2-cyclopropylimino-4-oxo-1,3-thiazolidin-1-ylidene)methyl]-4-[2-(2-methoxyethoxy)ethoxy]quinoline-3-carbonitrile?
The IUPAC name of 6-[(2-cyclopropylimino-4-oxo-1,3-thiazolidin-1-ylidene)methyl]-4-[2-(2-methoxyethoxy)ethoxy]quinoline-3-carbonitrile (CID 136622302) is 6-[(2-cyclopropylimino-4-oxo-1,3-thiazolidin-1-ylidene)methyl]-4-[2-(2-methoxyethoxy)ethoxy]quinoline-3-carbonitrile.
What is the SMILES notation for 6-[(2-cyclopropylimino-4-oxo-1,3-thiazolidin-1-ylidene)methyl]-4-[2-(2-methoxyethoxy)ethoxy]quinoline-3-carbonitrile?
The canonical SMILES for 6-[(2-cyclopropylimino-4-oxo-1,3-thiazolidin-1-ylidene)methyl]-4-[2-(2-methoxyethoxy)ethoxy]quinoline-3-carbonitrile is COCCOCCOc1c(C#N)cnc2ccc(C=S3CC(=O)N/C3=N\C3CC3)cc12.
What is the InChIKey of 6-[(2-cyclopropylimino-4-oxo-1,3-thiazolidin-1-ylidene)methyl]-4-[2-(2-methoxyethoxy)ethoxy]quinoline-3-carbonitrile?
The InChIKey is SOBLCWPTTRAMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4S/c1-28-6-7-29-8-9-30-21-16(11-23)12-24-19-5-2-15(10-18(19)21)13-31-14-20(27)26-22(31)25-17-3-4-17/h2,5,10,12-13,17H,3-4,6-9,14H2,1H3,(H,25,26,27).
What are the key properties of 6-[(2-cyclopropylimino-4-oxo-1,3-thiazolidin-1-ylidene)methyl]-4-[2-(2-methoxyethoxy)ethoxy]quinoline-3-carbonitrile?
6-[(2-cyclopropylimino-4-oxo-1,3-thiazolidin-1-ylidene)methyl]-4-[2-(2-methoxyethoxy)ethoxy]quinoline-3-carbonitrile has a molecular weight of 440.53 g/mol, XLogP of 2.22, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-cyclopropylimino-4-oxo-1,3-thiazolidin-1-ylidene)methyl]-4-[2-(2-methoxyethoxy)ethoxy]quinoline-3-carbonitrile is sourced from PubChem (CID 136622302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).