methyl 2-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1,3-benzothiazole-6-carboxylate

C27H26Cl2N4O3S — CID 164823173

About methyl 2-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1,3-benzothiazole-6-carboxylate

methyl 2-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1,3-benzothiazole-6-carboxylate (PubChem CID 164823173) has the molecular formula C27H26Cl2N4O3S and a molecular weight of 557.50 g/mol. Its IUPAC name is methyl 2-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1,3-benzothiazole-6-carboxylate
• PubChem CID: 164823173
• Molecular Formula: C27H26Cl2N4O3S
• Molecular Weight: 557.50 g/mol
• Exact Mass: 556.11
• IUPAC Name: methyl 2-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1,3-benzothiazole-6-carboxylate
• SMILES: COC(=O)c1ccc2nc(N3CCN(CCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)CC3)sc2c1
• InChI: InChI=1S/C27H26Cl2N4O3S/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/h2-4,7-8,15-16H,5-6,9-14H2,1H3
• InChIKey: YUEKQSAECMVKMI-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 71.70 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.50
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl 2-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1,3-benzothiazole-6-carboxylate (CID 164823173) is methyl 2-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1,3-benzothiazole-6-carboxylate.

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

The canonical SMILES for methyl 2-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1,3-benzothiazole-6-carboxylate is COC(=O)c1ccc2nc(N3CCN(CCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)CC3)sc2c1.

What is the InChIKey of methyl 2-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1,3-benzothiazole-6-carboxylate?

The InChIKey is YUEKQSAECMVKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2N4O3S/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/h2-4,7-8,15-16H,5-6,9-14H2,1H3.

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

methyl 2-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1,3-benzothiazole-6-carboxylate has a molecular weight of 557.50 g/mol, XLogP of 6.29, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 164823173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).