2-[4-[[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]methyl]phenyl]-1,3-benzothiazole

C38H35Cl2N5O3S — CID 54001947

About 2-[4-[[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]methyl]phenyl]-1,3-benzothiazole

2-[4-[[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]methyl]phenyl]-1,3-benzothiazole (PubChem CID 54001947) has the molecular formula C38H35Cl2N5O3S and a molecular weight of 712.70 g/mol. Its IUPAC name is 2-[4-[[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]methyl]phenyl]-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-[4-[[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]methyl]phenyl]-1,3-benzothiazole
• PubChem CID: 54001947
• Molecular Formula: C38H35Cl2N5O3S
• Molecular Weight: 712.70 g/mol
• Exact Mass: 711.18
• IUPAC Name: 2-[4-[[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]methyl]phenyl]-1,3-benzothiazole
• SMILES: Clc1ccc([C@]2(Cn3ccnc3)OC[C@@H](COc3ccc(N4CCN(Cc5ccc(-c6nc7ccccc7s6)cc5)CC4)cc3)O2)c(Cl)c1
• InChI: InChI=1S/C38H35Cl2N5O3S/c39-29-9-14-33(34(40)21-29)38(25-44-16-15-41-26-44)47-24-32(48-38)23-46-31-12-10-30(11-13-31)45-19-17-43(18-20-45)22-27-5-7-28(8-6-27)37-42-35-3-1-2-4-36(35)49-37/h1-16,21,26,32H,17-20,22-25H2/t32-,38-/m1/s1
• InChIKey: KMFVWKDTABNKSK-FOEBFOTMSA-N
• XLogP: 8.14
• TPSA: 64.88 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.70
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]methyl]phenyl]-1,3-benzothiazole?

The IUPAC name of 2-[4-[[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]methyl]phenyl]-1,3-benzothiazole (CID 54001947) is 2-[4-[[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]methyl]phenyl]-1,3-benzothiazole.

What is the SMILES notation for 2-[4-[[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]methyl]phenyl]-1,3-benzothiazole?

The canonical SMILES for 2-[4-[[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]methyl]phenyl]-1,3-benzothiazole is Clc1ccc([C@]2(Cn3ccnc3)OC[C@@H](COc3ccc(N4CCN(Cc5ccc(-c6nc7ccccc7s6)cc5)CC4)cc3)O2)c(Cl)c1.

What is the InChIKey of 2-[4-[[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]methyl]phenyl]-1,3-benzothiazole?

The InChIKey is KMFVWKDTABNKSK-FOEBFOTMSA-N. The full InChI is InChI=1S/C38H35Cl2N5O3S/c39-29-9-14-33(34(40)21-29)38(25-44-16-15-41-26-44)47-24-32(48-38)23-46-31-12-10-30(11-13-31)45-19-17-43(18-20-45)22-27-5-7-28(8-6-27)37-42-35-3-1-2-4-36(35)49-37/h1-16,21,26,32H,17-20,22-25H2/t32-,38-/m1/s1.

What are the key properties of 2-[4-[[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]methyl]phenyl]-1,3-benzothiazole?

2-[4-[[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]methyl]phenyl]-1,3-benzothiazole has a molecular weight of 712.70 g/mol, XLogP of 8.14, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]methyl]phenyl]-1,3-benzothiazole is sourced from PubChem (CID 54001947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).