4-chloro-N-[[6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazol-2-yl]methyl]-3-nitrobenzamide

C20H14ClFN4O3S — CID 90547511

About 4-chloro-N-[[6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazol-2-yl]methyl]-3-nitrobenzamide

4-chloro-N-[[6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazol-2-yl]methyl]-3-nitrobenzamide (PubChem CID 90547511) has the molecular formula C20H14ClFN4O3S and a molecular weight of 444.88 g/mol. Its IUPAC name is 4-chloro-N-[[6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazol-2-yl]methyl]-3-nitrobenzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[[6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazol-2-yl]methyl]-3-nitrobenzamide
• PubChem CID: 90547511
• Molecular Formula: C20H14ClFN4O3S
• Molecular Weight: 444.88 g/mol
• Exact Mass: 444.05
• IUPAC Name: 4-chloro-N-[[6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazol-2-yl]methyl]-3-nitrobenzamide
• SMILES: Cc1c(CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)sc2nc(-c3ccc(F)cc3)cn12
• InChI: InChI=1S/C20H14ClFN4O3S/c1-11-18(9-23-19(27)13-4-7-15(21)17(8-13)26(28)29)30-20-24-16(10-25(11)20)12-2-5-14(22)6-3-12/h2-8,10H,9H2,1H3,(H,23,27)
• InChIKey: LBQSLCBYQDIDLN-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 89.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.88
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazol-2-yl]methyl]-3-nitrobenzamide?

The IUPAC name of 4-chloro-N-[[6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazol-2-yl]methyl]-3-nitrobenzamide (CID 90547511) is 4-chloro-N-[[6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazol-2-yl]methyl]-3-nitrobenzamide.

What is the SMILES notation for 4-chloro-N-[[6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazol-2-yl]methyl]-3-nitrobenzamide?

The canonical SMILES for 4-chloro-N-[[6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazol-2-yl]methyl]-3-nitrobenzamide is Cc1c(CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)sc2nc(-c3ccc(F)cc3)cn12.

What is the InChIKey of 4-chloro-N-[[6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazol-2-yl]methyl]-3-nitrobenzamide?

The InChIKey is LBQSLCBYQDIDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClFN4O3S/c1-11-18(9-23-19(27)13-4-7-15(21)17(8-13)26(28)29)30-20-24-16(10-25(11)20)12-2-5-14(22)6-3-12/h2-8,10H,9H2,1H3,(H,23,27).

What are the key properties of 4-chloro-N-[[6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazol-2-yl]methyl]-3-nitrobenzamide?

4-chloro-N-[[6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazol-2-yl]methyl]-3-nitrobenzamide has a molecular weight of 444.88 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[[6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazol-2-yl]methyl]-3-nitrobenzamide is sourced from PubChem (CID 90547511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).