[5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-1,3-dihydroindol-3-yl] methanesulfonate;trihydrate

C22H29ClN4O7S2 — CID 91981951

IUPAC[5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-1,3-dihydroindol-3-yl] methanesulfonate;trihydrate
SMILESCS(=O)(=O)OC1C(=O)Nc2cc(Cl)c(CCN3CCN(c4nsc5ccccc45)CC3)cc21.O.O.O
InChIInChI=1S/C22H23ClN4O4S2.3H2O/c1-33(29,30)31-20-16-12-14(17(23)13-18(16)24-22(20)28)6-7-26-8-10-27(11-9-26)21-15-4-2-3-5-19(15)32-25-21;;;/h2-5,12-13,20H,6-11H2,1H3,(H,24,28);3*1H2
InChIKeyLGWZDNICXHELEV-UHFFFAOYSA-N
MW561.08 g/mol
LogP0.81
Rot. Bonds6

About [5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-1,3-dihydroindol-3-yl] methanesulfonate;trihydrate

[5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-1,3-dihydroindol-3-yl] methanesulfonate;trihydrate (PubChem CID 91981951) has the molecular formula C22H29ClN4O7S2 and a molecular weight of 561.08 g/mol. Its IUPAC name is [5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-1,3-dihydroindol-3-yl] methanesulfonate;trihydrate.

Molecular Properties

Compound Name[5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-1,3-dihydroindol-3-yl] methanesulfonate;trihydrate
PubChem CID91981951
Molecular FormulaC22H29ClN4O7S2
Molecular Weight561.08 g/mol
Exact Mass560.12
IUPAC Name[5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-1,3-dihydroindol-3-yl] methanesulfonate;trihydrate
SMILESCS(=O)(=O)OC1C(=O)Nc2cc(Cl)c(CCN3CCN(c4nsc5ccccc45)CC3)cc21.O.O.O
InChIInChI=1S/C22H23ClN4O4S2.3H2O/c1-33(29,30)31-20-16-12-14(17(23)13-18(16)24-22(20)28)6-7-26-8-10-27(11-9-26)21-15-4-2-3-5-19(15)32-25-21;;;/h2-5,12-13,20H,6-11H2,1H3,(H,24,28);3*1H2
InChIKeyLGWZDNICXHELEV-UHFFFAOYSA-N
XLogP0.81
TPSA186.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.08
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-1,3-dihydroindol-3-yl] methanesulfonate;trihydrate?
The IUPAC name of [5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-1,3-dihydroindol-3-yl] methanesulfonate;trihydrate (CID 91981951) is [5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-1,3-dihydroindol-3-yl] methanesulfonate;trihydrate.
What is the SMILES notation for [5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-1,3-dihydroindol-3-yl] methanesulfonate;trihydrate?
The canonical SMILES for [5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-1,3-dihydroindol-3-yl] methanesulfonate;trihydrate is CS(=O)(=O)OC1C(=O)Nc2cc(Cl)c(CCN3CCN(c4nsc5ccccc45)CC3)cc21.O.O.O.
What is the InChIKey of [5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-1,3-dihydroindol-3-yl] methanesulfonate;trihydrate?
The InChIKey is LGWZDNICXHELEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O4S2.3H2O/c1-33(29,30)31-20-16-12-14(17(23)13-18(16)24-22(20)28)6-7-26-8-10-27(11-9-26)21-15-4-2-3-5-19(15)32-25-21;;;/h2-5,12-13,20H,6-11H2,1H3,(H,24,28);3*1H2.
What are the key properties of [5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-1,3-dihydroindol-3-yl] methanesulfonate;trihydrate?
[5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-1,3-dihydroindol-3-yl] methanesulfonate;trihydrate has a molecular weight of 561.08 g/mol, XLogP of 0.81, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-1,3-dihydroindol-3-yl] methanesulfonate;trihydrate is sourced from PubChem (CID 91981951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).