5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1-chloro-3H-indol-2-one;hydrochloride

C21H22Cl2N4OS — CID 21196262

IUPAC5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1-chloro-3H-indol-2-one;hydrochloride
SMILESCl.O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)ccc2N1Cl
InChIInChI=1S/C21H21ClN4OS.ClH/c22-26-18-6-5-15(13-16(18)14-20(26)27)7-8-24-9-11-25(12-10-24)21-17-3-1-2-4-19(17)28-23-21;/h1-6,13H,7-12,14H2;1H
InChIKeyKUZYATBTRLRQLZ-UHFFFAOYSA-N
MW449.41 g/mol
LogP4.13
Rot. Bonds4

About 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1-chloro-3H-indol-2-one;hydrochloride

5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1-chloro-3H-indol-2-one;hydrochloride (PubChem CID 21196262) has the molecular formula C21H22Cl2N4OS and a molecular weight of 449.41 g/mol. Its IUPAC name is 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1-chloro-3H-indol-2-one;hydrochloride.

Molecular Properties

Compound Name5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1-chloro-3H-indol-2-one;hydrochloride
PubChem CID21196262
Molecular FormulaC21H22Cl2N4OS
Molecular Weight449.41 g/mol
Exact Mass448.09
IUPAC Name5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1-chloro-3H-indol-2-one;hydrochloride
SMILESCl.O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)ccc2N1Cl
InChIInChI=1S/C21H21ClN4OS.ClH/c22-26-18-6-5-15(13-16(18)14-20(26)27)7-8-24-9-11-25(12-10-24)21-17-3-1-2-4-19(17)28-23-21;/h1-6,13H,7-12,14H2;1H
InChIKeyKUZYATBTRLRQLZ-UHFFFAOYSA-N
XLogP4.13
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.41
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[7-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone
CID 11495771
5'-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1',2,2-trimethylspiro[cyclopropane-1,3'-indole]-2'-one
CID 10072265
tert-butyl 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-2,3-dihydroindole-1-carboxylate
CID 90988891
6-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-3H-1,3-benzoxazol-2-one
CID 10809803
N-[(2S)-5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-2,3-dihydro-1H-inden-2-yl]propanamide
CID 11270474
3-[4-[2-(1,3,3-trimethoxy-2H-indol-5-yl)ethyl]piperazin-1-yl]-1,2-benzothiazole
CID 151854642
5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-hydroxy-1,3-dihydroindol-2-one
CID 142020342
2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethanamine
CID 66801585
2-[[4-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]phenyl]methyl]isoindole-1,3-dione
CID 139959542
1-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
CID 46968893
[5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]methyl hexadecyl carbonate
CID 122664633
[5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]methyl N-(2,4-dimethylpentan-2-yl)carbamate
CID 135224897

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1-chloro-3H-indol-2-one;hydrochloride?
The IUPAC name of 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1-chloro-3H-indol-2-one;hydrochloride (CID 21196262) is 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1-chloro-3H-indol-2-one;hydrochloride.
What is the SMILES notation for 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1-chloro-3H-indol-2-one;hydrochloride?
The canonical SMILES for 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1-chloro-3H-indol-2-one;hydrochloride is Cl.O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)ccc2N1Cl.
What is the InChIKey of 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1-chloro-3H-indol-2-one;hydrochloride?
The InChIKey is KUZYATBTRLRQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4OS.ClH/c22-26-18-6-5-15(13-16(18)14-20(26)27)7-8-24-9-11-25(12-10-24)21-17-3-1-2-4-19(17)28-23-21;/h1-6,13H,7-12,14H2;1H.
What are the key properties of 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1-chloro-3H-indol-2-one;hydrochloride?
5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1-chloro-3H-indol-2-one;hydrochloride has a molecular weight of 449.41 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1-chloro-3H-indol-2-one;hydrochloride is sourced from PubChem (CID 21196262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).