5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1H-indole-2,3-dione

C21H19ClN4O2S — CID 46782656

IUPAC5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1H-indole-2,3-dione
SMILESO=C1Nc2cc(Cl)c(CCN3CCN(c4nsc5ccccc45)CC3)cc2C1=O
InChIInChI=1S/C21H19ClN4O2S/c22-16-12-17-15(19(27)21(28)23-17)11-13(16)5-6-25-7-9-26(10-8-25)20-14-3-1-2-4-18(14)29-24-20/h1-4,11-12H,5-10H2,(H,23,27,28)
InChIKeyVWHQRPYTDLERQO-UHFFFAOYSA-N
MW426.93 g/mol
LogP3.45
Rot. Bonds4

About 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1H-indole-2,3-dione

5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1H-indole-2,3-dione (PubChem CID 46782656) has the molecular formula C21H19ClN4O2S and a molecular weight of 426.93 g/mol. Its IUPAC name is 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1H-indole-2,3-dione.

Molecular Properties

Compound Name5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1H-indole-2,3-dione
PubChem CID46782656
Molecular FormulaC21H19ClN4O2S
Molecular Weight426.93 g/mol
Exact Mass426.09
IUPAC Name5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1H-indole-2,3-dione
SMILESO=C1Nc2cc(Cl)c(CCN3CCN(c4nsc5ccccc45)CC3)cc2C1=O
InChIInChI=1S/C21H19ClN4O2S/c22-16-12-17-15(19(27)21(28)23-17)11-13(16)5-6-25-7-9-26(10-8-25)20-14-3-1-2-4-18(14)29-24-20/h1-4,11-12H,5-10H2,(H,23,27,28)
InChIKeyVWHQRPYTDLERQO-UHFFFAOYSA-N
XLogP3.45
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.93
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ziprasidone
CID 60854
Ziprasidone Hydrochloride
CID 219099
Ziprasidone hydrochloride monohydrate
CID 60853
Ziprasidone Impurity 10
CID 10150465
Ziprasidone Mesylate
CID 656685
Ziprasidone mesylate anhydrous
CID 154068
1h-Indole-7-carboxamide,n-[4-[4-(1,2-benzisothiazol-3-yl)-1-piperazinyl]butyl]-2,3-dihydro-
CID 11797166
2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-5-chlorobenzamide;hydrochloride
CID 45263929
2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-6-chlorobenzamide;hydrochloride
CID 45259386
2-Amino-N-[4-(4-benzo[d]isothiazol-3-yl-piperazin-1-yl)-butyl]-5-chloro-benzamide; hydrochloride
CID 10551250
Geodon
CID 25010738
Ziprasidone-d8
CID 25216238

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1H-indole-2,3-dione?
The IUPAC name of 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1H-indole-2,3-dione (CID 46782656) is 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1H-indole-2,3-dione.
What is the SMILES notation for 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1H-indole-2,3-dione?
The canonical SMILES for 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1H-indole-2,3-dione is O=C1Nc2cc(Cl)c(CCN3CCN(c4nsc5ccccc45)CC3)cc2C1=O.
What is the InChIKey of 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1H-indole-2,3-dione?
The InChIKey is VWHQRPYTDLERQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O2S/c22-16-12-17-15(19(27)21(28)23-17)11-13(16)5-6-25-7-9-26(10-8-25)20-14-3-1-2-4-18(14)29-24-20/h1-4,11-12H,5-10H2,(H,23,27,28).
What are the key properties of 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1H-indole-2,3-dione?
5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1H-indole-2,3-dione has a molecular weight of 426.93 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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-1H-indole-2,3-dione is sourced from PubChem (CID 46782656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).