1-[2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methyl]piperazin-1-yl]-4-methoxy-1,3-benzothiazol-6-yl]-N-methylmethanimine

C27H29Cl2N5O2S — CID 142343437

About 1-[2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methyl]piperazin-1-yl]-4-methoxy-1,3-benzothiazol-6-yl]-N-methylmethanimine

1-[2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methyl]piperazin-1-yl]-4-methoxy-1,3-benzothiazol-6-yl]-N-methylmethanimine (PubChem CID 142343437) has the molecular formula C27H29Cl2N5O2S and a molecular weight of 558.54 g/mol. Its IUPAC name is 1-[2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methyl]piperazin-1-yl]-4-methoxy-1,3-benzothiazol-6-yl]-N-methylmethanimine.

Molecular Properties

• Compound Name: 1-[2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methyl]piperazin-1-yl]-4-methoxy-1,3-benzothiazol-6-yl]-N-methylmethanimine
• PubChem CID: 142343437
• Molecular Formula: C27H29Cl2N5O2S
• Molecular Weight: 558.54 g/mol
• Exact Mass: 557.14
• IUPAC Name: 1-[2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methyl]piperazin-1-yl]-4-methoxy-1,3-benzothiazol-6-yl]-N-methylmethanimine
• SMILES: C/N=C/c1cc(OC)c2nc(N3CCN(Cc4c(-c5c(Cl)cccc5Cl)noc4C(C)C)CC3)sc2c1
• InChI: InChI=1S/C27H29Cl2N5O2S/c1-16(2)26-18(24(32-36-26)23-19(28)6-5-7-20(23)29)15-33-8-10-34(11-9-33)27-31-25-21(35-4)12-17(14-30-3)13-22(25)37-27/h5-7,12-14,16H,8-11,15H2,1-4H3/b30-14+
• InChIKey: YTKDXQSHIKFCAX-AMVVHIIESA-N
• XLogP: 6.76
• TPSA: 66.99 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.54
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methyl]piperazin-1-yl]-4-methoxy-1,3-benzothiazol-6-yl]-N-methylmethanimine?

The IUPAC name of 1-[2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methyl]piperazin-1-yl]-4-methoxy-1,3-benzothiazol-6-yl]-N-methylmethanimine (CID 142343437) is 1-[2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methyl]piperazin-1-yl]-4-methoxy-1,3-benzothiazol-6-yl]-N-methylmethanimine.

What is the SMILES notation for 1-[2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methyl]piperazin-1-yl]-4-methoxy-1,3-benzothiazol-6-yl]-N-methylmethanimine?

The canonical SMILES for 1-[2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methyl]piperazin-1-yl]-4-methoxy-1,3-benzothiazol-6-yl]-N-methylmethanimine is C/N=C/c1cc(OC)c2nc(N3CCN(Cc4c(-c5c(Cl)cccc5Cl)noc4C(C)C)CC3)sc2c1.

What is the InChIKey of 1-[2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methyl]piperazin-1-yl]-4-methoxy-1,3-benzothiazol-6-yl]-N-methylmethanimine?

The InChIKey is YTKDXQSHIKFCAX-AMVVHIIESA-N. The full InChI is InChI=1S/C27H29Cl2N5O2S/c1-16(2)26-18(24(32-36-26)23-19(28)6-5-7-20(23)29)15-33-8-10-34(11-9-33)27-31-25-21(35-4)12-17(14-30-3)13-22(25)37-27/h5-7,12-14,16H,8-11,15H2,1-4H3/b30-14+.

What are the key properties of 1-[2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methyl]piperazin-1-yl]-4-methoxy-1,3-benzothiazol-6-yl]-N-methylmethanimine?

1-[2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methyl]piperazin-1-yl]-4-methoxy-1,3-benzothiazol-6-yl]-N-methylmethanimine has a molecular weight of 558.54 g/mol, XLogP of 6.76, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methyl]piperazin-1-yl]-4-methoxy-1,3-benzothiazol-6-yl]-N-methylmethanimine is sourced from PubChem (CID 142343437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).