6-[[8-chloro-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]methyl]-2-methylimidazo[2,1-b][1,3]thiazole;formic acid

C24H24ClN5O3S — CID 160877534

About 6-[[8-chloro-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]methyl]-2-methylimidazo[2,1-b][1,3]thiazole;formic acid

6-[[8-chloro-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]methyl]-2-methylimidazo[2,1-b][1,3]thiazole;formic acid (PubChem CID 160877534) has the molecular formula C24H24ClN5O3S and a molecular weight of 498.01 g/mol. Its IUPAC name is 6-[[8-chloro-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]methyl]-2-methylimidazo[2,1-b][1,3]thiazole;formic acid.

Molecular Properties

• Compound Name: 6-[[8-chloro-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]methyl]-2-methylimidazo[2,1-b][1,3]thiazole;formic acid
• PubChem CID: 160877534
• Molecular Formula: C24H24ClN5O3S
• Molecular Weight: 498.01 g/mol
• Exact Mass: 497.13
• IUPAC Name: 6-[[8-chloro-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]methyl]-2-methylimidazo[2,1-b][1,3]thiazole;formic acid
• SMILES: Cc1cn2cc(Cc3nc4cnc5ccc(Cl)cc5c4n3[C@@H]3CCO[C@H](C)C3)nc2s1.O=CO
• InChI: InChI=1S/C23H22ClN5OS.CH2O2/c1-13-7-17(5-6-30-13)29-21(9-16-12-28-11-14(2)31-23(28)26-16)27-20-10-25-19-4-3-15(24)8-18(19)22(20)29;2-1-3/h3-4,8,10-13,17H,5-7,9H2,1-2H3;1H,(H,2,3)/t13-,17-;/m1./s1
• InChIKey: SMPCKGDQYWXVBE-UFIUYGHPSA-N
• XLogP: 5.29
• TPSA: 94.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.01
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[8-chloro-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]methyl]-2-methylimidazo[2,1-b][1,3]thiazole;formic acid?

The IUPAC name of 6-[[8-chloro-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]methyl]-2-methylimidazo[2,1-b][1,3]thiazole;formic acid (CID 160877534) is 6-[[8-chloro-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]methyl]-2-methylimidazo[2,1-b][1,3]thiazole;formic acid.

What is the SMILES notation for 6-[[8-chloro-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]methyl]-2-methylimidazo[2,1-b][1,3]thiazole;formic acid?

The canonical SMILES for 6-[[8-chloro-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]methyl]-2-methylimidazo[2,1-b][1,3]thiazole;formic acid is Cc1cn2cc(Cc3nc4cnc5ccc(Cl)cc5c4n3[C@@H]3CCO[C@H](C)C3)nc2s1.O=CO.

What is the InChIKey of 6-[[8-chloro-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]methyl]-2-methylimidazo[2,1-b][1,3]thiazole;formic acid?

The InChIKey is SMPCKGDQYWXVBE-UFIUYGHPSA-N. The full InChI is InChI=1S/C23H22ClN5OS.CH2O2/c1-13-7-17(5-6-30-13)29-21(9-16-12-28-11-14(2)31-23(28)26-16)27-20-10-25-19-4-3-15(24)8-18(19)22(20)29;2-1-3/h3-4,8,10-13,17H,5-7,9H2,1-2H3;1H,(H,2,3)/t13-,17-;/m1./s1.

What are the key properties of 6-[[8-chloro-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]methyl]-2-methylimidazo[2,1-b][1,3]thiazole;formic acid?

6-[[8-chloro-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]methyl]-2-methylimidazo[2,1-b][1,3]thiazole;formic acid has a molecular weight of 498.01 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[8-chloro-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]methyl]-2-methylimidazo[2,1-b][1,3]thiazole;formic acid is sourced from PubChem (CID 160877534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).