2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-5,6-dimethyl-3-[2-(trioxidanylsulfanyl)ethyl]thieno[2,3-d][1,3]thiazole

C22H25N2O3S3+ — CID 76636027

About 2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-5,6-dimethyl-3-[2-(trioxidanylsulfanyl)ethyl]thieno[2,3-d][1,3]thiazole

2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-5,6-dimethyl-3-[2-(trioxidanylsulfanyl)ethyl]thieno[2,3-d][1,3]thiazole (PubChem CID 76636027) has the molecular formula C22H25N2O3S3+ and a molecular weight of 461.65 g/mol. Its IUPAC name is 2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-5,6-dimethyl-3-[2-(trioxidanylsulfanyl)ethyl]thieno[2,3-d][1,3]thiazole.

Molecular Properties

• Compound Name: 2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-5,6-dimethyl-3-[2-(trioxidanylsulfanyl)ethyl]thieno[2,3-d][1,3]thiazole
• PubChem CID: 76636027
• Molecular Formula: C22H25N2O3S3+
• Molecular Weight: 461.65 g/mol
• Exact Mass: 461.10
• IUPAC Name: 2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-5,6-dimethyl-3-[2-(trioxidanylsulfanyl)ethyl]thieno[2,3-d][1,3]thiazole
• SMILES: CC[n+]1c(C=C2Sc3c(sc(C)c3C)N2CCSOOO)ccc2cc(C)ccc21
• InChI: InChI=1S/C22H24N2O3S3/c1-5-23-18(8-7-17-12-14(2)6-9-19(17)23)13-20-24(10-11-28-27-26-25)22-21(30-20)15(3)16(4)29-22/h6-9,12-13H,5,10-11H2,1-4H3/p+1
• InChIKey: XZMQOLTXZUUKCQ-UHFFFAOYSA-O
• XLogP: 6.11
• TPSA: 45.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.65
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-5,6-dimethyl-3-[2-(trioxidanylsulfanyl)ethyl]thieno[2,3-d][1,3]thiazole?

The IUPAC name of 2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-5,6-dimethyl-3-[2-(trioxidanylsulfanyl)ethyl]thieno[2,3-d][1,3]thiazole (CID 76636027) is 2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-5,6-dimethyl-3-[2-(trioxidanylsulfanyl)ethyl]thieno[2,3-d][1,3]thiazole.

What is the SMILES notation for 2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-5,6-dimethyl-3-[2-(trioxidanylsulfanyl)ethyl]thieno[2,3-d][1,3]thiazole?

The canonical SMILES for 2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-5,6-dimethyl-3-[2-(trioxidanylsulfanyl)ethyl]thieno[2,3-d][1,3]thiazole is CC[n+]1c(C=C2Sc3c(sc(C)c3C)N2CCSOOO)ccc2cc(C)ccc21.

What is the InChIKey of 2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-5,6-dimethyl-3-[2-(trioxidanylsulfanyl)ethyl]thieno[2,3-d][1,3]thiazole?

The InChIKey is XZMQOLTXZUUKCQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H24N2O3S3/c1-5-23-18(8-7-17-12-14(2)6-9-19(17)23)13-20-24(10-11-28-27-26-25)22-21(30-20)15(3)16(4)29-22/h6-9,12-13H,5,10-11H2,1-4H3/p+1.

What are the key properties of 2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-5,6-dimethyl-3-[2-(trioxidanylsulfanyl)ethyl]thieno[2,3-d][1,3]thiazole?

2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-5,6-dimethyl-3-[2-(trioxidanylsulfanyl)ethyl]thieno[2,3-d][1,3]thiazole has a molecular weight of 461.65 g/mol, XLogP of 6.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-5,6-dimethyl-3-[2-(trioxidanylsulfanyl)ethyl]thieno[2,3-d][1,3]thiazole is sourced from PubChem (CID 76636027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).