3-(chloromethyl)-6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazole;N-[2-[3-(imidazol-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]quinoxaline-2-carboxamide

C36H25ClN10O3S2 — CID 159697692

About 3-(chloromethyl)-6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazole;N-[2-[3-(imidazol-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]quinoxaline-2-carboxamide

3-(chloromethyl)-6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazole;N-[2-[3-(imidazol-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]quinoxaline-2-carboxamide (PubChem CID 159697692) has the molecular formula C36H25ClN10O3S2 and a molecular weight of 745.25 g/mol. Its IUPAC name is 3-(chloromethyl)-6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazole;N-[2-[3-(imidazol-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]quinoxaline-2-carboxamide.

Molecular Properties

• Compound Name: 3-(chloromethyl)-6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazole;N-[2-[3-(imidazol-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]quinoxaline-2-carboxamide
• PubChem CID: 159697692
• Molecular Formula: C36H25ClN10O3S2
• Molecular Weight: 745.25 g/mol
• Exact Mass: 744.12
• IUPAC Name: 3-(chloromethyl)-6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazole;N-[2-[3-(imidazol-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]quinoxaline-2-carboxamide
• SMILES: O=C(Nc1ccccc1-c1cn2c(Cn3ccnc3)csc2n1)c1cnc2ccccc2n1.O=[N+]([O-])c1ccccc1-c1cn2c(CCl)csc2n1
• InChI: InChI=1S/C24H17N7OS.C12H8ClN3O2S/c32-23(21-11-26-19-7-3-4-8-20(19)27-21)28-18-6-2-1-5-17(18)22-13-31-16(14-33-24(31)29-22)12-30-10-9-25-15-30;13-5-8-7-19-12-14-10(6-15(8)12)9-3-1-2-4-11(9)16(17)18/h1-11,13-15H,12H2,(H,28,32);1-4,6-7H,5H2
• InChIKey: MXFMHVCOXWSXOX-UHFFFAOYSA-N
• XLogP: 8.21
• TPSA: 150.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	745.25
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 3-(chloromethyl)-6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazole;N-[2-[3-(imidazol-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]quinoxaline-2-carboxamide?

The IUPAC name of 3-(chloromethyl)-6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazole;N-[2-[3-(imidazol-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]quinoxaline-2-carboxamide (CID 159697692) is 3-(chloromethyl)-6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazole;N-[2-[3-(imidazol-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]quinoxaline-2-carboxamide.

What is the SMILES notation for 3-(chloromethyl)-6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazole;N-[2-[3-(imidazol-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]quinoxaline-2-carboxamide?

The canonical SMILES for 3-(chloromethyl)-6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazole;N-[2-[3-(imidazol-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]quinoxaline-2-carboxamide is O=C(Nc1ccccc1-c1cn2c(Cn3ccnc3)csc2n1)c1cnc2ccccc2n1.O=[N+]([O-])c1ccccc1-c1cn2c(CCl)csc2n1.

What is the InChIKey of 3-(chloromethyl)-6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazole;N-[2-[3-(imidazol-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]quinoxaline-2-carboxamide?

The InChIKey is MXFMHVCOXWSXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N7OS.C12H8ClN3O2S/c32-23(21-11-26-19-7-3-4-8-20(19)27-21)28-18-6-2-1-5-17(18)22-13-31-16(14-33-24(31)29-22)12-30-10-9-25-15-30;13-5-8-7-19-12-14-10(6-15(8)12)9-3-1-2-4-11(9)16(17)18/h1-11,13-15H,12H2,(H,28,32);1-4,6-7H,5H2.

What are the key properties of 3-(chloromethyl)-6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazole;N-[2-[3-(imidazol-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]quinoxaline-2-carboxamide?

3-(chloromethyl)-6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazole;N-[2-[3-(imidazol-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]quinoxaline-2-carboxamide has a molecular weight of 745.25 g/mol, XLogP of 8.21, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(chloromethyl)-6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazole;N-[2-[3-(imidazol-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]quinoxaline-2-carboxamide is sourced from PubChem (CID 159697692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).