3-[4-[4-(6-chloro-1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2,5,5-trimethyl-1,3-thiazolidin-4-one

C21H29ClN4OS2 — CID 10551622

IUPAC3-[4-[4-(6-chloro-1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2,5,5-trimethyl-1,3-thiazolidin-4-one
SMILESCC1SC(C)(C)C(=O)N1CCCCN1CCN(c2nsc3cc(Cl)ccc23)CC1
InChIInChI=1S/C21H29ClN4OS2/c1-15-26(20(27)21(2,3)28-15)9-5-4-8-24-10-12-25(13-11-24)19-17-7-6-16(22)14-18(17)29-23-19/h6-7,14-15H,4-5,8-13H2,1-3H3
InChIKeyJLTMLNZUNUBPBT-UHFFFAOYSA-N
MW453.08 g/mol
LogP4.55
Rot. Bonds6

About 3-[4-[4-(6-chloro-1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2,5,5-trimethyl-1,3-thiazolidin-4-one

3-[4-[4-(6-chloro-1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2,5,5-trimethyl-1,3-thiazolidin-4-one (PubChem CID 10551622) has the molecular formula C21H29ClN4OS2 and a molecular weight of 453.08 g/mol. Its IUPAC name is 3-[4-[4-(6-chloro-1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2,5,5-trimethyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[4-[4-(6-chloro-1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2,5,5-trimethyl-1,3-thiazolidin-4-one
PubChem CID10551622
Molecular FormulaC21H29ClN4OS2
Molecular Weight453.08 g/mol
Exact Mass452.15
IUPAC Name3-[4-[4-(6-chloro-1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2,5,5-trimethyl-1,3-thiazolidin-4-one
SMILESCC1SC(C)(C)C(=O)N1CCCCN1CCN(c2nsc3cc(Cl)ccc23)CC1
InChIInChI=1S/C21H29ClN4OS2/c1-15-26(20(27)21(2,3)28-15)9-5-4-8-24-10-12-25(13-11-24)19-17-7-6-16(22)14-18(17)29-23-19/h6-7,14-15H,4-5,8-13H2,1-3H3
InChIKeyJLTMLNZUNUBPBT-UHFFFAOYSA-N
XLogP4.55
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.08
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-butyl]-5,5-dimethyl-thiazolidin-4-one
CID 10668966
3-[4-[4-(1,2-Benzothiazol-3-yl)piperazin-1-yl]butyl]-1,3-thiazolidine-2,4-dione;hydrochloride
CID 49860760
3-[4-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-butyl]-1-thia-3-aza-spiro[4.4]nonan-4-one
CID 10502774
3-[4-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-butyl]-2,2,5,5-tetramethyl-thiazolidin-4-one
CID 10550711
3-[4-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-butyl]-2-methyl-1-thia-3-aza-spiro[4.4]nonan-4-one
CID 10551296
3-(4-(1-[1,2-Benzisothiazol-3-yl]-4-piperazinyl)butyl)1-thia-3-azaspiro[4.5]decan-4-one
CID 10646968
3-[4-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-butyl]-2,2-dimethyl-thiazolidin-4-one
CID 10692629
3-[4-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-butyl]-5-methyl-thiazolidin-4-one
CID 10739172
3-[4-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-butyl]-thiazolidin-4-one
CID 10809567
3-[4-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-butyl]-2,5,5-trimethyl-thiazolidin-4-one
CID 10811983
3-[4-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-butyl]-5-(2,2,2-trifluoro-ethyl)-thiazolidin-4-one
CID 11798129
3-{4-[4-(6-Chloro-benzo[d]isothiazol-3-yl)-piperazin-1-yl]-butyl}-1-thia-3-aza-spiro[4.5]decan-4-one
CID 11798884

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(6-chloro-1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2,5,5-trimethyl-1,3-thiazolidin-4-one?
The IUPAC name of 3-[4-[4-(6-chloro-1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2,5,5-trimethyl-1,3-thiazolidin-4-one (CID 10551622) is 3-[4-[4-(6-chloro-1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2,5,5-trimethyl-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[4-[4-(6-chloro-1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2,5,5-trimethyl-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[4-[4-(6-chloro-1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2,5,5-trimethyl-1,3-thiazolidin-4-one is CC1SC(C)(C)C(=O)N1CCCCN1CCN(c2nsc3cc(Cl)ccc23)CC1.
What is the InChIKey of 3-[4-[4-(6-chloro-1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2,5,5-trimethyl-1,3-thiazolidin-4-one?
The InChIKey is JLTMLNZUNUBPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN4OS2/c1-15-26(20(27)21(2,3)28-15)9-5-4-8-24-10-12-25(13-11-24)19-17-7-6-16(22)14-18(17)29-23-19/h6-7,14-15H,4-5,8-13H2,1-3H3.
What are the key properties of 3-[4-[4-(6-chloro-1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2,5,5-trimethyl-1,3-thiazolidin-4-one?
3-[4-[4-(6-chloro-1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2,5,5-trimethyl-1,3-thiazolidin-4-one has a molecular weight of 453.08 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(6-chloro-1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2,5,5-trimethyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 10551622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).