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

C17H16N4OS2 — CID 87588967

IUPAC6-[(Z)-(2-amino-4-oxo-1,3-thiazol-1-ylidene)methyl]-4-propan-2-ylsulfanylquinoline-3-carbonitrile
SMILESCC(C)Sc1c(C#N)cnc2ccc(/C=S3/CC(=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-[(Z)-(2-amino-4-oxo-1,3-thiazol-1-ylidene)methyl]-4-propan-2-ylsulfanylquinoline-3-carbonitrile

6-[(Z)-(2-amino-4-oxo-1,3-thiazol-1-ylidene)methyl]-4-propan-2-ylsulfanylquinoline-3-carbonitrile (PubChem CID 87588967) has the molecular formula C17H16N4OS2 and a molecular weight of 356.48 g/mol. Its IUPAC name is 6-[(Z)-(2-amino-4-oxo-1,3-thiazol-1-ylidene)methyl]-4-propan-2-ylsulfanylquinoline-3-carbonitrile.

Molecular Properties

Compound Name6-[(Z)-(2-amino-4-oxo-1,3-thiazol-1-ylidene)methyl]-4-propan-2-ylsulfanylquinoline-3-carbonitrile
PubChem CID87588967
Molecular FormulaC17H16N4OS2
Molecular Weight356.48 g/mol
Exact Mass356.08
IUPAC Name6-[(Z)-(2-amino-4-oxo-1,3-thiazol-1-ylidene)methyl]-4-propan-2-ylsulfanylquinoline-3-carbonitrile
SMILESCC(C)Sc1c(C#N)cnc2ccc(/C=S3/CC(=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'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-(2-amino-4-oxo-1,3-thiazol-1-ylidene)methyl]-4-propan-2-ylsulfanylquinoline-3-carbonitrile?
The IUPAC name of 6-[(Z)-(2-amino-4-oxo-1,3-thiazol-1-ylidene)methyl]-4-propan-2-ylsulfanylquinoline-3-carbonitrile (CID 87588967) is 6-[(Z)-(2-amino-4-oxo-1,3-thiazol-1-ylidene)methyl]-4-propan-2-ylsulfanylquinoline-3-carbonitrile.
What is the SMILES notation for 6-[(Z)-(2-amino-4-oxo-1,3-thiazol-1-ylidene)methyl]-4-propan-2-ylsulfanylquinoline-3-carbonitrile?
The canonical SMILES for 6-[(Z)-(2-amino-4-oxo-1,3-thiazol-1-ylidene)methyl]-4-propan-2-ylsulfanylquinoline-3-carbonitrile is CC(C)Sc1c(C#N)cnc2ccc(/C=S3/CC(=O)N=C3N)cc12.
What is the InChIKey of 6-[(Z)-(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-[(Z)-(2-amino-4-oxo-1,3-thiazol-1-ylidene)methyl]-4-propan-2-ylsulfanylquinoline-3-carbonitrile?
6-[(Z)-(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-[(Z)-(2-amino-4-oxo-1,3-thiazol-1-ylidene)methyl]-4-propan-2-ylsulfanylquinoline-3-carbonitrile is sourced from PubChem (CID 87588967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).