2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-3H-isoindol-1-one

C21H21ClN4OS — CID 67836068

IUPAC2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-3H-isoindol-1-one
SMILESO=C1c2cc(Cl)ccc2CN1CCN1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C21H21ClN4OS/c22-16-6-5-15-14-26(21(27)18(15)13-16)12-9-24-7-10-25(11-8-24)20-17-3-1-2-4-19(17)28-23-20/h1-6,13H,7-12,14H2
InChIKeyZQAQGFZTVQNXIF-UHFFFAOYSA-N
MW412.95 g/mol
LogP3.73
Rot. Bonds4

About 2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-3H-isoindol-1-one

2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-3H-isoindol-1-one (PubChem CID 67836068) has the molecular formula C21H21ClN4OS and a molecular weight of 412.95 g/mol. Its IUPAC name is 2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-3H-isoindol-1-one
PubChem CID67836068
Molecular FormulaC21H21ClN4OS
Molecular Weight412.95 g/mol
Exact Mass412.11
IUPAC Name2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-3H-isoindol-1-one
SMILESO=C1c2cc(Cl)ccc2CN1CCN1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C21H21ClN4OS/c22-16-6-5-15-14-26(21(27)18(15)13-16)12-9-24-7-10-25(11-8-24)20-17-3-1-2-4-19(17)28-23-20/h1-6,13H,7-12,14H2
InChIKeyZQAQGFZTVQNXIF-UHFFFAOYSA-N
XLogP3.73
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.95
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-3H-isoindol-1-one?
The IUPAC name of 2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-3H-isoindol-1-one (CID 67836068) is 2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-3H-isoindol-1-one.
What is the SMILES notation for 2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-3H-isoindol-1-one?
The canonical SMILES for 2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-3H-isoindol-1-one is O=C1c2cc(Cl)ccc2CN1CCN1CCN(c2nsc3ccccc23)CC1.
What is the InChIKey of 2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-3H-isoindol-1-one?
The InChIKey is ZQAQGFZTVQNXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4OS/c22-16-6-5-15-14-26(21(27)18(15)13-16)12-9-24-7-10-25(11-8-24)20-17-3-1-2-4-19(17)28-23-20/h1-6,13H,7-12,14H2.
What are the key properties of 2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-3H-isoindol-1-one?
2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-3H-isoindol-1-one has a molecular weight of 412.95 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-3H-isoindol-1-one is sourced from PubChem (CID 67836068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).