3-[4-[2-(6-chloro-2,3-dihydro-1H-indol-5-yl)ethyl]piperazin-1-yl]-1,2-benzothiazole;methanesulfonic acid;trihydrate

C22H33ClN4O6S2 — CID 172702111

About 3-[4-[2-(6-chloro-2,3-dihydro-1H-indol-5-yl)ethyl]piperazin-1-yl]-1,2-benzothiazole;methanesulfonic acid;trihydrate

3-[4-[2-(6-chloro-2,3-dihydro-1H-indol-5-yl)ethyl]piperazin-1-yl]-1,2-benzothiazole;methanesulfonic acid;trihydrate (PubChem CID 172702111) has the molecular formula C22H33ClN4O6S2 and a molecular weight of 549.12 g/mol. Its IUPAC name is 3-[4-[2-(6-chloro-2,3-dihydro-1H-indol-5-yl)ethyl]piperazin-1-yl]-1,2-benzothiazole;methanesulfonic acid;trihydrate.

Molecular Properties

• Compound Name: 3-[4-[2-(6-chloro-2,3-dihydro-1H-indol-5-yl)ethyl]piperazin-1-yl]-1,2-benzothiazole;methanesulfonic acid;trihydrate
• PubChem CID: 172702111
• Molecular Formula: C22H33ClN4O6S2
• Molecular Weight: 549.12 g/mol
• Exact Mass: 548.15
• IUPAC Name: 3-[4-[2-(6-chloro-2,3-dihydro-1H-indol-5-yl)ethyl]piperazin-1-yl]-1,2-benzothiazole;methanesulfonic acid;trihydrate
• SMILES: CS(=O)(=O)O.Clc1cc2c(cc1CCN1CCN(c3nsc4ccccc34)CC1)CCN2.O.O.O
• InChI: InChI=1S/C21H23ClN4S.CH4O3S.3H2O/c22-18-14-19-16(5-7-23-19)13-15(18)6-8-25-9-11-26(12-10-25)21-17-3-1-2-4-20(17)27-24-21;1-5(2,3)4;;;/h1-4,13-14,23H,5-12H2;1H3,(H,2,3,4);3*1H2
• InChIKey: DCFPFXHKNJLZOF-UHFFFAOYSA-N
• XLogP: 1.31
• TPSA: 180.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.12
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(6-chloro-2,3-dihydro-1H-indol-5-yl)ethyl]piperazin-1-yl]-1,2-benzothiazole;methanesulfonic acid;trihydrate?

The IUPAC name of 3-[4-[2-(6-chloro-2,3-dihydro-1H-indol-5-yl)ethyl]piperazin-1-yl]-1,2-benzothiazole;methanesulfonic acid;trihydrate (CID 172702111) is 3-[4-[2-(6-chloro-2,3-dihydro-1H-indol-5-yl)ethyl]piperazin-1-yl]-1,2-benzothiazole;methanesulfonic acid;trihydrate.

What is the SMILES notation for 3-[4-[2-(6-chloro-2,3-dihydro-1H-indol-5-yl)ethyl]piperazin-1-yl]-1,2-benzothiazole;methanesulfonic acid;trihydrate?

The canonical SMILES for 3-[4-[2-(6-chloro-2,3-dihydro-1H-indol-5-yl)ethyl]piperazin-1-yl]-1,2-benzothiazole;methanesulfonic acid;trihydrate is CS(=O)(=O)O.Clc1cc2c(cc1CCN1CCN(c3nsc4ccccc34)CC1)CCN2.O.O.O.

What is the InChIKey of 3-[4-[2-(6-chloro-2,3-dihydro-1H-indol-5-yl)ethyl]piperazin-1-yl]-1,2-benzothiazole;methanesulfonic acid;trihydrate?

The InChIKey is DCFPFXHKNJLZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4S.CH4O3S.3H2O/c22-18-14-19-16(5-7-23-19)13-15(18)6-8-25-9-11-26(12-10-25)21-17-3-1-2-4-20(17)27-24-21;1-5(2,3)4;;;/h1-4,13-14,23H,5-12H2;1H3,(H,2,3,4);3*1H2.

What are the key properties of 3-[4-[2-(6-chloro-2,3-dihydro-1H-indol-5-yl)ethyl]piperazin-1-yl]-1,2-benzothiazole;methanesulfonic acid;trihydrate?

3-[4-[2-(6-chloro-2,3-dihydro-1H-indol-5-yl)ethyl]piperazin-1-yl]-1,2-benzothiazole;methanesulfonic acid;trihydrate has a molecular weight of 549.12 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-(6-chloro-2,3-dihydro-1H-indol-5-yl)ethyl]piperazin-1-yl]-1,2-benzothiazole;methanesulfonic acid;trihydrate is sourced from PubChem (CID 172702111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).