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

C20H25F3N4OS2 — CID 11798129

IUPAC3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-5-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one
SMILESO=C1C(CC(F)(F)F)SCN1CCCCN1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C20H25F3N4OS2/c21-20(22,23)13-17-19(28)27(14-29-17)8-4-3-7-25-9-11-26(12-10-25)18-15-5-1-2-6-16(15)30-24-18/h1-2,5-6,17H,3-4,7-14H2
InChIKeyUCUYUQLHQLTCSM-UHFFFAOYSA-N
MW458.58 g/mol
LogP4.05
Rot. Bonds7

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

3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-5-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one (PubChem CID 11798129) has the molecular formula C20H25F3N4OS2 and a molecular weight of 458.58 g/mol. Its IUPAC name is 3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-5-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-5-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one
PubChem CID11798129
Molecular FormulaC20H25F3N4OS2
Molecular Weight458.58 g/mol
Exact Mass458.14
IUPAC Name3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-5-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one
SMILESO=C1C(CC(F)(F)F)SCN1CCCCN1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C20H25F3N4OS2/c21-20(22,23)13-17-19(28)27(14-29-17)8-4-3-7-25-9-11-26(12-10-25)18-15-5-1-2-6-16(15)30-24-18/h1-2,5-6,17H,3-4,7-14H2
InChIKeyUCUYUQLHQLTCSM-UHFFFAOYSA-N
XLogP4.05
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 54.05
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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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-5-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one?
The IUPAC name of 3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-5-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one (CID 11798129) is 3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-5-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-5-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-5-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one is O=C1C(CC(F)(F)F)SCN1CCCCN1CCN(c2nsc3ccccc23)CC1.
What is the InChIKey of 3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-5-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one?
The InChIKey is UCUYUQLHQLTCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N4OS2/c21-20(22,23)13-17-19(28)27(14-29-17)8-4-3-7-25-9-11-26(12-10-25)18-15-5-1-2-6-16(15)30-24-18/h1-2,5-6,17H,3-4,7-14H2.
What are the key properties of 3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-5-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one?
3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-5-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one has a molecular weight of 458.58 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-5-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 11798129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).