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

C20H20N4OS2 — CID 10620786

IUPAC6-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc2s1
InChIInChI=1S/C20H20N4OS2/c25-20-21-16-6-5-14(13-18(16)26-20)7-8-23-9-11-24(12-10-23)19-15-3-1-2-4-17(15)27-22-19/h1-6,13H,7-12H2,(H,21,25)
InChIKeyYNDNMVPWTKFLHF-UHFFFAOYSA-N
MW396.54 g/mol
LogP3.56
Rot. Bonds4

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

6-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-3H-1,3-benzothiazol-2-one (PubChem CID 10620786) has the molecular formula C20H20N4OS2 and a molecular weight of 396.54 g/mol. Its IUPAC name is 6-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-3H-1,3-benzothiazol-2-one
PubChem CID10620786
Molecular FormulaC20H20N4OS2
Molecular Weight396.54 g/mol
Exact Mass396.11
IUPAC Name6-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc2s1
InChIInChI=1S/C20H20N4OS2/c25-20-21-16-6-5-14(13-18(16)26-20)7-8-23-9-11-24(12-10-23)19-15-3-1-2-4-17(15)27-22-19/h1-6,13H,7-12H2,(H,21,25)
InChIKeyYNDNMVPWTKFLHF-UHFFFAOYSA-N
XLogP3.56
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-3H-1,3-benzothiazol-2-one?
The IUPAC name of 6-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-3H-1,3-benzothiazol-2-one (CID 10620786) is 6-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 6-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-3H-1,3-benzothiazol-2-one is O=c1[nH]c2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc2s1.
What is the InChIKey of 6-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-3H-1,3-benzothiazol-2-one?
The InChIKey is YNDNMVPWTKFLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4OS2/c25-20-21-16-6-5-14(13-18(16)26-20)7-8-23-9-11-24(12-10-23)19-15-3-1-2-4-17(15)27-22-19/h1-6,13H,7-12H2,(H,21,25).
What are the key properties of 6-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-3H-1,3-benzothiazol-2-one?
6-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-3H-1,3-benzothiazol-2-one has a molecular weight of 396.54 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 10620786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).