2-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1,3-benzothiazole-6-carboxylic acid;methane;methyl 2-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1,3-benzothiazole-6-carboxylate;triiodo-λ3-iodane

C55H58Cl4I4N8O6S2 — CID 165098262

About 2-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1,3-benzothiazole-6-carboxylic acid;methane;methyl 2-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1,3-benzothiazole-6-carboxylate;triiodo-λ3-iodane

2-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1,3-benzothiazole-6-carboxylic acid;methane;methyl 2-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1,3-benzothiazole-6-carboxylate;triiodo-λ3-iodane (PubChem CID 165098262) has the molecular formula C55H58Cl4I4N8O6S2 and a molecular weight of 1640.68 g/mol. Its IUPAC name is 2-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1,3-benzothiazole-6-carboxylic acid;methane;methyl 2-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1,3-benzothiazole-6-carboxylate;triiodo-λ3-iodane.

Molecular Properties

• Compound Name: 2-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1,3-benzothiazole-6-carboxylic acid;methane;methyl 2-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1,3-benzothiazole-6-carboxylate;triiodo-λ3-iodane
• PubChem CID: 165098262
• Molecular Formula: C55H58Cl4I4N8O6S2
• Molecular Weight: 1640.68 g/mol
• Exact Mass: 1637.89
• IUPAC Name: 2-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1,3-benzothiazole-6-carboxylic acid;methane;methyl 2-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1,3-benzothiazole-6-carboxylate;triiodo-λ3-iodane
• SMILES: C.C.COC(=O)c1ccc2nc(N3CCN(CCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)CC3)sc2c1.II(I)I.O=C(O)c1ccc2nc(N3CCN(CCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)CC3)sc2c1
• InChI: InChI=1S/C27H26Cl2N4O3S.C26H24Cl2N4O3S.2CH4.I4/c1-35-26(34)17-7-8-21-22(15-17)37-27(30-21)33-13-11-32(12-14-33)10-9-18-24(31-36-25(18)16-5-6-16)23-19(28)3-2-4-20(23)29;27-18-2-1-3-19(28)22(18)23-17(24(35-30-23)15-4-5-15)8-9-31-10-12-32(13-11-31)26-29-20-7-6-16(25(33)34)14-21(20)36-26;;;1-4(2)3/h2-4,7-8,15-16H,5-6,9-14H2,1H3;1-3,6-7,14-15H,4-5,8-13H2,(H,33,34);2*1H4
• InChIKey: XWPURGIPRIDRCZ-UHFFFAOYSA-N
• XLogP: 17.30
• TPSA: 154.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1640.68
LogP ≤ 5	17.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1,3-benzothiazole-6-carboxylic acid;methane;methyl 2-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1,3-benzothiazole-6-carboxylate;triiodo-λ3-iodane?

The IUPAC name of 2-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1,3-benzothiazole-6-carboxylic acid;methane;methyl 2-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1,3-benzothiazole-6-carboxylate;triiodo-λ3-iodane (CID 165098262) is 2-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1,3-benzothiazole-6-carboxylic acid;methane;methyl 2-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1,3-benzothiazole-6-carboxylate;triiodo-λ3-iodane.

What is the SMILES notation for 2-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1,3-benzothiazole-6-carboxylic acid;methane;methyl 2-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1,3-benzothiazole-6-carboxylate;triiodo-λ3-iodane?

The canonical SMILES for 2-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1,3-benzothiazole-6-carboxylic acid;methane;methyl 2-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1,3-benzothiazole-6-carboxylate;triiodo-λ3-iodane is C.C.COC(=O)c1ccc2nc(N3CCN(CCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)CC3)sc2c1.II(I)I.O=C(O)c1ccc2nc(N3CCN(CCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)CC3)sc2c1.

What is the InChIKey of 2-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1,3-benzothiazole-6-carboxylic acid;methane;methyl 2-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1,3-benzothiazole-6-carboxylate;triiodo-λ3-iodane?

The InChIKey is XWPURGIPRIDRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2N4O3S.C26H24Cl2N4O3S.2CH4.I4/c1-35-26(34)17-7-8-21-22(15-17)37-27(30-21)33-13-11-32(12-14-33)10-9-18-24(31-36-25(18)16-5-6-16)23-19(28)3-2-4-20(23)29;27-18-2-1-3-19(28)22(18)23-17(24(35-30-23)15-4-5-15)8-9-31-10-12-32(13-11-31)26-29-20-7-6-16(25(33)34)14-21(20)36-26;;;1-4(2)3/h2-4,7-8,15-16H,5-6,9-14H2,1H3;1-3,6-7,14-15H,4-5,8-13H2,(H,33,34);2*1H4;.

What are the key properties of 2-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1,3-benzothiazole-6-carboxylic acid;methane;methyl 2-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1,3-benzothiazole-6-carboxylate;triiodo-λ3-iodane?

2-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1,3-benzothiazole-6-carboxylic acid;methane;methyl 2-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1,3-benzothiazole-6-carboxylate;triiodo-λ3-iodane has a molecular weight of 1640.68 g/mol, XLogP of 17.30, 14 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1,3-benzothiazole-6-carboxylic acid;methane;methyl 2-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1,3-benzothiazole-6-carboxylate;triiodo-λ3-iodane is sourced from PubChem (CID 165098262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).