methyl 2-[(2S)-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-2-methylpiperazin-1-yl]-4-methoxy-1,3-benzothiazole-6-carboxylate

C28H28Cl2N4O4S — CID 139473779

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

methyl 2-[(2S)-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-2-methylpiperazin-1-yl]-4-methoxy-1,3-benzothiazole-6-carboxylate (PubChem CID 139473779) has the molecular formula C28H28Cl2N4O4S and a molecular weight of 587.53 g/mol. Its IUPAC name is methyl 2-[(2S)-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-2-methylpiperazin-1-yl]-4-methoxy-1,3-benzothiazole-6-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(2S)-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-2-methylpiperazin-1-yl]-4-methoxy-1,3-benzothiazole-6-carboxylate
• PubChem CID: 139473779
• Molecular Formula: C28H28Cl2N4O4S
• Molecular Weight: 587.53 g/mol
• Exact Mass: 586.12
• IUPAC Name: methyl 2-[(2S)-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-2-methylpiperazin-1-yl]-4-methoxy-1,3-benzothiazole-6-carboxylate
• SMILES: COC(=O)c1cc(OC)c2nc(N3CCN(Cc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)C[C@@H]3C)sc2c1
• InChI: InChI=1S/C28H28Cl2N4O4S/c1-15-13-33(14-18-24(32-38-26(18)16-7-8-16)23-19(29)5-4-6-20(23)30)9-10-34(15)28-31-25-21(36-2)11-17(27(35)37-3)12-22(25)39-28/h4-6,11-12,15-16H,7-10,13-14H2,1-3H3/t15-/m0/s1
• InChIKey: YRXWBCDPMFNTGM-HNNXBMFYSA-N
• XLogP: 6.64
• TPSA: 80.93 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.53
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl 2-[(2S)-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-2-methylpiperazin-1-yl]-4-methoxy-1,3-benzothiazole-6-carboxylate (CID 139473779) is methyl 2-[(2S)-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-2-methylpiperazin-1-yl]-4-methoxy-1,3-benzothiazole-6-carboxylate.

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

The canonical SMILES for methyl 2-[(2S)-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-2-methylpiperazin-1-yl]-4-methoxy-1,3-benzothiazole-6-carboxylate is COC(=O)c1cc(OC)c2nc(N3CCN(Cc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)C[C@@H]3C)sc2c1.

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

The InChIKey is YRXWBCDPMFNTGM-HNNXBMFYSA-N. The full InChI is InChI=1S/C28H28Cl2N4O4S/c1-15-13-33(14-18-24(32-38-26(18)16-7-8-16)23-19(29)5-4-6-20(23)30)9-10-34(15)28-31-25-21(36-2)11-17(27(35)37-3)12-22(25)39-28/h4-6,11-12,15-16H,7-10,13-14H2,1-3H3/t15-/m0/s1.

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

methyl 2-[(2S)-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-2-methylpiperazin-1-yl]-4-methoxy-1,3-benzothiazole-6-carboxylate has a molecular weight of 587.53 g/mol, XLogP of 6.64, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2S)-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-2-methylpiperazin-1-yl]-4-methoxy-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 139473779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).