6-[(2-amino-4-oxo-1,3-thiazol-1-ylidene)methyl]-4-propan-2-ylsulfanylquinoline-3-carbonitrile

C17H16N4OS2 — CID 91160516

IUPAC6-[(2-amino-4-oxo-1,3-thiazol-1-ylidene)methyl]-4-propan-2-ylsulfanylquinoline-3-carbonitrile
SMILESCC(C)Sc1c(C#N)cnc2ccc(C=S3CC(=O)N=C3N)cc12
InChIInChI=1S/C17H16N4OS2/c1-10(2)23-16-12(6-18)7-20-14-4-3-11(5-13(14)16)8-24-9-15(22)21-17(24)19/h3-5,7-8,10H,9H2,1-2H3,(H2,19,21,22)
InChIKeyXRKUXAMRAUFWHH-UHFFFAOYSA-N
MW356.48 g/mol
LogP2.88
Rot. Bonds3

About 6-[(2-amino-4-oxo-1,3-thiazol-1-ylidene)methyl]-4-propan-2-ylsulfanylquinoline-3-carbonitrile

6-[(2-amino-4-oxo-1,3-thiazol-1-ylidene)methyl]-4-propan-2-ylsulfanylquinoline-3-carbonitrile (PubChem CID 91160516) has the molecular formula C17H16N4OS2 and a molecular weight of 356.48 g/mol. Its IUPAC name is 6-[(2-amino-4-oxo-1,3-thiazol-1-ylidene)methyl]-4-propan-2-ylsulfanylquinoline-3-carbonitrile.

Molecular Properties

Compound Name6-[(2-amino-4-oxo-1,3-thiazol-1-ylidene)methyl]-4-propan-2-ylsulfanylquinoline-3-carbonitrile
PubChem CID91160516
Molecular FormulaC17H16N4OS2
Molecular Weight356.48 g/mol
Exact Mass356.08
IUPAC Name6-[(2-amino-4-oxo-1,3-thiazol-1-ylidene)methyl]-4-propan-2-ylsulfanylquinoline-3-carbonitrile
SMILESCC(C)Sc1c(C#N)cnc2ccc(C=S3CC(=O)N=C3N)cc12
InChIInChI=1S/C17H16N4OS2/c1-10(2)23-16-12(6-18)7-20-14-4-3-11(5-13(14)16)8-24-9-15(22)21-17(24)19/h3-5,7-8,10H,9H2,1-2H3,(H2,19,21,22)
InChIKeyXRKUXAMRAUFWHH-UHFFFAOYSA-N
XLogP2.88
TPSA92.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.48
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 6-[(2-amino-4-oxo-1,3-thiazol-1-ylidene)methyl]-4-propan-2-ylsulfanylquinoline-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[(Z)-(2-amino-4-oxo-1,3-thiazol-1-ylidene)methyl]-4-propan-2-ylsulfanylquinoline-3-carbonitrile
CID 87588967
6-[(2-amino-4-oxo-1,3-thiazol-1-ylidene)methyl]-4-butylquinoline-3-carbonitrile
CID 91273216
6-formyl-4-propan-2-ylsulfanylquinoline-3-carbonitrile
CID 58585835
6-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-propan-2-yloxyquinoline-3-carbonitrile
CID 73009367
6-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-1-ylidene)methyl]-4-(2-methoxyethoxy)quinoline-3-carbonitrile
CID 173114789
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
6-[(2-methylsulfanyl-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-propan-2-yloxyquinoline-3-carbonitrile
CID 76823853
6-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-1-ylidene)methyl]-4-(2,2,2-trifluoroethoxy)quinoline-3-carbonitrile
CID 173114792
4-ethoxy-6-[[2-(2-hydroxy-2-phenylethyl)imino-4-oxo-1,3-thiazolidin-1-ylidene]methyl]quinoline-3-carbonitrile
CID 136639510
6-[(2-cyclopropylimino-4-oxo-1,3-thiazolidin-1-ylidene)methyl]-4-[2-(2-methoxyethoxy)ethoxy]quinoline-3-carbonitrile
CID 136622302
6-formyl-4-(2,2,2-trifluoroethoxy)quinoline-3-carbonitrile
CID 58585870
4-(4-hydroxybutan-2-ylsulfanyl)quinoline-3-carbonitrile
CID 66136967

Frequently Asked Questions

What is the IUPAC name of 6-[(2-amino-4-oxo-1,3-thiazol-1-ylidene)methyl]-4-propan-2-ylsulfanylquinoline-3-carbonitrile?
The IUPAC name of 6-[(2-amino-4-oxo-1,3-thiazol-1-ylidene)methyl]-4-propan-2-ylsulfanylquinoline-3-carbonitrile (CID 91160516) is 6-[(2-amino-4-oxo-1,3-thiazol-1-ylidene)methyl]-4-propan-2-ylsulfanylquinoline-3-carbonitrile.
What is the SMILES notation for 6-[(2-amino-4-oxo-1,3-thiazol-1-ylidene)methyl]-4-propan-2-ylsulfanylquinoline-3-carbonitrile?
The canonical SMILES for 6-[(2-amino-4-oxo-1,3-thiazol-1-ylidene)methyl]-4-propan-2-ylsulfanylquinoline-3-carbonitrile is CC(C)Sc1c(C#N)cnc2ccc(C=S3CC(=O)N=C3N)cc12.
What is the InChIKey of 6-[(2-amino-4-oxo-1,3-thiazol-1-ylidene)methyl]-4-propan-2-ylsulfanylquinoline-3-carbonitrile?
The InChIKey is XRKUXAMRAUFWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4OS2/c1-10(2)23-16-12(6-18)7-20-14-4-3-11(5-13(14)16)8-24-9-15(22)21-17(24)19/h3-5,7-8,10H,9H2,1-2H3,(H2,19,21,22).
What are the key properties of 6-[(2-amino-4-oxo-1,3-thiazol-1-ylidene)methyl]-4-propan-2-ylsulfanylquinoline-3-carbonitrile?
6-[(2-amino-4-oxo-1,3-thiazol-1-ylidene)methyl]-4-propan-2-ylsulfanylquinoline-3-carbonitrile has a molecular weight of 356.48 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-amino-4-oxo-1,3-thiazol-1-ylidene)methyl]-4-propan-2-ylsulfanylquinoline-3-carbonitrile is sourced from PubChem (CID 91160516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).