5-[2-[4-(3a,7a-dihydro-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one

C21H23ClN4OS — CID 59459708

IUPAC5-[2-[4-(3a,7a-dihydro-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one
SMILESO=C1Cc2cc(CCN3CCN(C4=NSC5C=CC=CC45)CC3)c(Cl)cc2N1
InChIInChI=1S/C21H23ClN4OS/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21/h1-4,11,13,16,19H,5-10,12H2,(H,23,27)
InChIKeyFZPIXVXHNWEAFQ-UHFFFAOYSA-N
MW414.96 g/mol
LogP3.17
Rot. Bonds3

About 5-[2-[4-(3a,7a-dihydro-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one

5-[2-[4-(3a,7a-dihydro-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one (PubChem CID 59459708) has the molecular formula C21H23ClN4OS and a molecular weight of 414.96 g/mol. Its IUPAC name is 5-[2-[4-(3a,7a-dihydro-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-[2-[4-(3a,7a-dihydro-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one
PubChem CID59459708
Molecular FormulaC21H23ClN4OS
Molecular Weight414.96 g/mol
Exact Mass414.13
IUPAC Name5-[2-[4-(3a,7a-dihydro-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one
SMILESO=C1Cc2cc(CCN3CCN(C4=NSC5C=CC=CC45)CC3)c(Cl)cc2N1
InChIInChI=1S/C21H23ClN4OS/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21/h1-4,11,13,16,19H,5-10,12H2,(H,23,27)
InChIKeyFZPIXVXHNWEAFQ-UHFFFAOYSA-N
XLogP3.17
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.96
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one;6-chloro-5-(2-chloroethyl)-1,3-dihydroindol-2-one;3-piperazin-1-yl-1,2-benzothiazole
CID 11366451
6-chloro-5-[2-[4-(3H-indazol-3-yl)piperazin-1-yl]ethyl]-1,3-dihydroindol-2-one;hydrochloride
CID 139642014
5-[2-[4-(1,2-benzothiazol-3-ylmethyl)azepan-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one
CID 163426988
6-chloro-5-[2-[4-(2-sulfanylbenzenecarboximidoyl)piperazin-1-yl]ethyl]-1,3-dihydroindol-2-one
CID 135515534
5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one;1,2-benzoxazol-3-ylmethanesulfonamide
CID 11962118
5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-hydroxy-1,3-dihydroindol-2-one
CID 142020342
6-chloro-5-[2-[4-[2-(trideuterio(113C)methylsulfanyl)benzenecarboximidoyl]piperazin-1-yl]ethyl]-1,3-dihydroindol-2-one
CID 169443573
5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl](214C)ethyl]-6-chloro-1,3-dihydroindol-2-one
CID 10409574
6-chloro-5-[(1-ethylpiperidin-4-yl)amino]-1,3-dihydroindol-2-one
CID 43691705
5-[2-[1-(1,2-benzothiazol-3-yl)piperazin-2-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one;hydrochloride
CID 142685251
5-(2-morpholin-4-ylethyl)-1,3-dihydroindol-2-one
CID 10198779
(2R)-5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2,3-dihydro-1H-indol-2-ol
CID 59116256

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(3a,7a-dihydro-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one?
The IUPAC name of 5-[2-[4-(3a,7a-dihydro-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one (CID 59459708) is 5-[2-[4-(3a,7a-dihydro-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-[2-[4-(3a,7a-dihydro-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one?
The canonical SMILES for 5-[2-[4-(3a,7a-dihydro-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one is O=C1Cc2cc(CCN3CCN(C4=NSC5C=CC=CC45)CC3)c(Cl)cc2N1.
What is the InChIKey of 5-[2-[4-(3a,7a-dihydro-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one?
The InChIKey is FZPIXVXHNWEAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4OS/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21/h1-4,11,13,16,19H,5-10,12H2,(H,23,27).
What are the key properties of 5-[2-[4-(3a,7a-dihydro-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one?
5-[2-[4-(3a,7a-dihydro-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one has a molecular weight of 414.96 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(3a,7a-dihydro-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one is sourced from PubChem (CID 59459708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).