4-hydroxy-3-methyl-5-[(E)-(2-piperidin-1-ium-1-ylidenequinolin-3-ylidene)methyl]-1,3-thiazole-2-thione

C19H20N3OS2+ — CID 135836609

IUPAC4-hydroxy-3-methyl-5-[(E)-(2-piperidin-1-ium-1-ylidenequinolin-3-ylidene)methyl]-1,3-thiazole-2-thione
SMILESCn1c(O)c(/C=C2\C=c3ccccc3=NC2=[N+]2CCCCC2)sc1=S
InChIInChI=1S/C19H19N3OS2/c1-21-18(23)16(25-19(21)24)12-14-11-13-7-3-4-8-15(13)20-17(14)22-9-5-2-6-10-22/h3-4,7-8,11-12H,2,5-6,9-10H2,1H3/p+1
InChIKeySXQXHCYJRZBMGJ-UHFFFAOYSA-O
MW370.52 g/mol
LogP2.61
Rot. Bonds1

About 4-hydroxy-3-methyl-5-[(E)-(2-piperidin-1-ium-1-ylidenequinolin-3-ylidene)methyl]-1,3-thiazole-2-thione

4-hydroxy-3-methyl-5-[(E)-(2-piperidin-1-ium-1-ylidenequinolin-3-ylidene)methyl]-1,3-thiazole-2-thione (PubChem CID 135836609) has the molecular formula C19H20N3OS2+ and a molecular weight of 370.52 g/mol. Its IUPAC name is 4-hydroxy-3-methyl-5-[(E)-(2-piperidin-1-ium-1-ylidenequinolin-3-ylidene)methyl]-1,3-thiazole-2-thione.

Molecular Properties

Compound Name4-hydroxy-3-methyl-5-[(E)-(2-piperidin-1-ium-1-ylidenequinolin-3-ylidene)methyl]-1,3-thiazole-2-thione
PubChem CID135836609
Molecular FormulaC19H20N3OS2+
Molecular Weight370.52 g/mol
Exact Mass370.10
IUPAC Name4-hydroxy-3-methyl-5-[(E)-(2-piperidin-1-ium-1-ylidenequinolin-3-ylidene)methyl]-1,3-thiazole-2-thione
SMILESCn1c(O)c(/C=C2\C=c3ccccc3=NC2=[N+]2CCCCC2)sc1=S
InChIInChI=1S/C19H19N3OS2/c1-21-18(23)16(25-19(21)24)12-14-11-13-7-3-4-8-15(13)20-17(14)22-9-5-2-6-10-22/h3-4,7-8,11-12H,2,5-6,9-10H2,1H3/p+1
InChIKeySXQXHCYJRZBMGJ-UHFFFAOYSA-O
XLogP2.61
TPSA40.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-methyl-5-[(E)-(2-piperidin-1-ium-1-ylidenequinolin-3-ylidene)methyl]-1,3-thiazole-2-thione?
The IUPAC name of 4-hydroxy-3-methyl-5-[(E)-(2-piperidin-1-ium-1-ylidenequinolin-3-ylidene)methyl]-1,3-thiazole-2-thione (CID 135836609) is 4-hydroxy-3-methyl-5-[(E)-(2-piperidin-1-ium-1-ylidenequinolin-3-ylidene)methyl]-1,3-thiazole-2-thione.
What is the SMILES notation for 4-hydroxy-3-methyl-5-[(E)-(2-piperidin-1-ium-1-ylidenequinolin-3-ylidene)methyl]-1,3-thiazole-2-thione?
The canonical SMILES for 4-hydroxy-3-methyl-5-[(E)-(2-piperidin-1-ium-1-ylidenequinolin-3-ylidene)methyl]-1,3-thiazole-2-thione is Cn1c(O)c(/C=C2\C=c3ccccc3=NC2=[N+]2CCCCC2)sc1=S.
What is the InChIKey of 4-hydroxy-3-methyl-5-[(E)-(2-piperidin-1-ium-1-ylidenequinolin-3-ylidene)methyl]-1,3-thiazole-2-thione?
The InChIKey is SXQXHCYJRZBMGJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H19N3OS2/c1-21-18(23)16(25-19(21)24)12-14-11-13-7-3-4-8-15(13)20-17(14)22-9-5-2-6-10-22/h3-4,7-8,11-12H,2,5-6,9-10H2,1H3/p+1.
What are the key properties of 4-hydroxy-3-methyl-5-[(E)-(2-piperidin-1-ium-1-ylidenequinolin-3-ylidene)methyl]-1,3-thiazole-2-thione?
4-hydroxy-3-methyl-5-[(E)-(2-piperidin-1-ium-1-ylidenequinolin-3-ylidene)methyl]-1,3-thiazole-2-thione has a molecular weight of 370.52 g/mol, XLogP of 2.61, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-methyl-5-[(E)-(2-piperidin-1-ium-1-ylidenequinolin-3-ylidene)methyl]-1,3-thiazole-2-thione is sourced from PubChem (CID 135836609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).