6-[(2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]pyridine-2-carbonitrile

C16H16N4OS — CID 136555998

IUPAC6-[(2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]pyridine-2-carbonitrile
SMILESN#Cc1cccc(C=C2S/C(=N\C3CCCCC3)NC2=O)n1
InChIInChI=1S/C16H16N4OS/c17-10-13-8-4-7-12(18-13)9-14-15(21)20-16(22-14)19-11-5-2-1-3-6-11/h4,7-9,11H,1-3,5-6H2,(H,19,20,21)
InChIKeyRFFLUHXORYMDSZ-UHFFFAOYSA-N
MW312.40 g/mol
LogP2.85
Rot. Bonds2

About 6-[(2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]pyridine-2-carbonitrile

6-[(2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]pyridine-2-carbonitrile (PubChem CID 136555998) has the molecular formula C16H16N4OS and a molecular weight of 312.40 g/mol. Its IUPAC name is 6-[(2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[(2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]pyridine-2-carbonitrile
PubChem CID136555998
Molecular FormulaC16H16N4OS
Molecular Weight312.40 g/mol
Exact Mass312.10
IUPAC Name6-[(2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]pyridine-2-carbonitrile
SMILESN#Cc1cccc(C=C2S/C(=N\C3CCCCC3)NC2=O)n1
InChIInChI=1S/C16H16N4OS/c17-10-13-8-4-7-12(18-13)9-14-15(21)20-16(22-14)19-11-5-2-1-3-6-11/h4,7-9,11H,1-3,5-6H2,(H,19,20,21)
InChIKeyRFFLUHXORYMDSZ-UHFFFAOYSA-N
XLogP2.85
TPSA78.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]pyridine-2-carbonitrile?
The IUPAC name of 6-[(2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]pyridine-2-carbonitrile (CID 136555998) is 6-[(2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]pyridine-2-carbonitrile.
What is the SMILES notation for 6-[(2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]pyridine-2-carbonitrile?
The canonical SMILES for 6-[(2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]pyridine-2-carbonitrile is N#Cc1cccc(C=C2S/C(=N\C3CCCCC3)NC2=O)n1.
What is the InChIKey of 6-[(2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]pyridine-2-carbonitrile?
The InChIKey is RFFLUHXORYMDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4OS/c17-10-13-8-4-7-12(18-13)9-14-15(21)20-16(22-14)19-11-5-2-1-3-6-11/h4,7-9,11H,1-3,5-6H2,(H,19,20,21).
What are the key properties of 6-[(2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]pyridine-2-carbonitrile?
6-[(2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]pyridine-2-carbonitrile has a molecular weight of 312.40 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]pyridine-2-carbonitrile is sourced from PubChem (CID 136555998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).