2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone

C19H16ClF3N4OS2 — CID 2741761

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
SMILESO=C(CSc1nc2ccccc2s1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C19H16ClF3N4OS2/c20-13-9-12(19(21,22)23)10-24-17(13)27-7-5-26(6-8-27)16(28)11-29-18-25-14-3-1-2-4-15(14)30-18/h1-4,9-10H,5-8,11H2
InChIKeyBWOZMAXLNLOTFB-UHFFFAOYSA-N
MW472.95 g/mol
LogP4.80
Rot. Bonds4

About 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone

2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone (PubChem CID 2741761) has the molecular formula C19H16ClF3N4OS2 and a molecular weight of 472.95 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
PubChem CID2741761
Molecular FormulaC19H16ClF3N4OS2
Molecular Weight472.95 g/mol
Exact Mass472.04
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
SMILESO=C(CSc1nc2ccccc2s1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C19H16ClF3N4OS2/c20-13-9-12(19(21,22)23)10-24-17(13)27-7-5-26(6-8-27)16(28)11-29-18-25-14-3-1-2-4-15(14)30-18/h1-4,9-10H,5-8,11H2
InChIKeyBWOZMAXLNLOTFB-UHFFFAOYSA-N
XLogP4.80
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.95
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone (CID 2741761) is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone is O=C(CSc1nc2ccccc2s1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?
The InChIKey is BWOZMAXLNLOTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N4OS2/c20-13-9-12(19(21,22)23)10-24-17(13)27-7-5-26(6-8-27)16(28)11-29-18-25-14-3-1-2-4-15(14)30-18/h1-4,9-10H,5-8,11H2.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone has a molecular weight of 472.95 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 2741761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).