[(2S,4R)-2-(iodomethyl)-1-[6-methoxycarbonyl-4-(trifluoromethoxy)-1,3-benzothiazol-2-yl]piperidin-4-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate

C29H23Cl2F3IN3O6S — CID 174095700

About [(2S,4R)-2-(iodomethyl)-1-[6-methoxycarbonyl-4-(trifluoromethoxy)-1,3-benzothiazol-2-yl]piperidin-4-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate

[(2S,4R)-2-(iodomethyl)-1-[6-methoxycarbonyl-4-(trifluoromethoxy)-1,3-benzothiazol-2-yl]piperidin-4-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate (PubChem CID 174095700) has the molecular formula C29H23Cl2F3IN3O6S and a molecular weight of 796.39 g/mol. Its IUPAC name is [(2S,4R)-2-(iodomethyl)-1-[6-methoxycarbonyl-4-(trifluoromethoxy)-1,3-benzothiazol-2-yl]piperidin-4-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate.

Molecular Properties

• Compound Name: [(2S,4R)-2-(iodomethyl)-1-[6-methoxycarbonyl-4-(trifluoromethoxy)-1,3-benzothiazol-2-yl]piperidin-4-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate
• PubChem CID: 174095700
• Molecular Formula: C29H23Cl2F3IN3O6S
• Molecular Weight: 796.39 g/mol
• Exact Mass: 794.97
• IUPAC Name: [(2S,4R)-2-(iodomethyl)-1-[6-methoxycarbonyl-4-(trifluoromethoxy)-1,3-benzothiazol-2-yl]piperidin-4-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate
• SMILES: COC(=O)c1cc(OC(F)(F)F)c2nc(N3CC[C@@H](OC(=O)c4c(-c5c(Cl)cccc5Cl)noc4C4CC4)C[C@H]3CI)sc2c1
• InChI: InChI=1S/C29H23Cl2F3IN3O6S/c1-41-26(39)14-9-19(43-29(32,33)34)23-20(10-14)45-28(36-23)38-8-7-16(11-15(38)12-35)42-27(40)22-24(37-44-25(22)13-5-6-13)21-17(30)3-2-4-18(21)31/h2-4,9-10,13,15-16H,5-8,11-12H2,1H3/t15-,16+/m0/s1
• InChIKey: FICOOOHUEKEHTF-JKSUJKDBSA-N
• XLogP: 8.45
• TPSA: 103.99 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.39
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-2-(iodomethyl)-1-[6-methoxycarbonyl-4-(trifluoromethoxy)-1,3-benzothiazol-2-yl]piperidin-4-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate?

The IUPAC name of [(2S,4R)-2-(iodomethyl)-1-[6-methoxycarbonyl-4-(trifluoromethoxy)-1,3-benzothiazol-2-yl]piperidin-4-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate (CID 174095700) is [(2S,4R)-2-(iodomethyl)-1-[6-methoxycarbonyl-4-(trifluoromethoxy)-1,3-benzothiazol-2-yl]piperidin-4-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate.

What is the SMILES notation for [(2S,4R)-2-(iodomethyl)-1-[6-methoxycarbonyl-4-(trifluoromethoxy)-1,3-benzothiazol-2-yl]piperidin-4-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate?

The canonical SMILES for [(2S,4R)-2-(iodomethyl)-1-[6-methoxycarbonyl-4-(trifluoromethoxy)-1,3-benzothiazol-2-yl]piperidin-4-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate is COC(=O)c1cc(OC(F)(F)F)c2nc(N3CC[C@@H](OC(=O)c4c(-c5c(Cl)cccc5Cl)noc4C4CC4)C[C@H]3CI)sc2c1.

What is the InChIKey of [(2S,4R)-2-(iodomethyl)-1-[6-methoxycarbonyl-4-(trifluoromethoxy)-1,3-benzothiazol-2-yl]piperidin-4-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate?

The InChIKey is FICOOOHUEKEHTF-JKSUJKDBSA-N. The full InChI is InChI=1S/C29H23Cl2F3IN3O6S/c1-41-26(39)14-9-19(43-29(32,33)34)23-20(10-14)45-28(36-23)38-8-7-16(11-15(38)12-35)42-27(40)22-24(37-44-25(22)13-5-6-13)21-17(30)3-2-4-18(21)31/h2-4,9-10,13,15-16H,5-8,11-12H2,1H3/t15-,16+/m0/s1.

What are the key properties of [(2S,4R)-2-(iodomethyl)-1-[6-methoxycarbonyl-4-(trifluoromethoxy)-1,3-benzothiazol-2-yl]piperidin-4-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate?

[(2S,4R)-2-(iodomethyl)-1-[6-methoxycarbonyl-4-(trifluoromethoxy)-1,3-benzothiazol-2-yl]piperidin-4-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate has a molecular weight of 796.39 g/mol, XLogP of 8.45, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R)-2-(iodomethyl)-1-[6-methoxycarbonyl-4-(trifluoromethoxy)-1,3-benzothiazol-2-yl]piperidin-4-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 174095700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).