2-(1,3-benzothiazol-2-ylsulfanyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide

C19H13F3N2OS2 — CID 90550492

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
SMILESO=C(CSc1nc2ccccc2s1)NCC#Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H13F3N2OS2/c20-19(21,22)14-7-3-5-13(11-14)6-4-10-23-17(25)12-26-18-24-15-8-1-2-9-16(15)27-18/h1-3,5,7-9,11H,10,12H2,(H,23,25)
InChIKeyOWBQYZGJPBVVRV-UHFFFAOYSA-N
MW406.45 g/mol
LogP4.58
Rot. Bonds4

About 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide (PubChem CID 90550492) has the molecular formula C19H13F3N2OS2 and a molecular weight of 406.45 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
PubChem CID90550492
Molecular FormulaC19H13F3N2OS2
Molecular Weight406.45 g/mol
Exact Mass406.04
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
SMILESO=C(CSc1nc2ccccc2s1)NCC#Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H13F3N2OS2/c20-19(21,22)14-7-3-5-13(11-14)6-4-10-23-17(25)12-26-18-24-15-8-1-2-9-16(15)27-18/h1-3,5,7-9,11H,10,12H2,(H,23,25)
InChIKeyOWBQYZGJPBVVRV-UHFFFAOYSA-N
XLogP4.58
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[3-(2-chlorophenyl)prop-2-ynyl]acetamide
CID 90548578
2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 112811699
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide
CID 4177656
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 17386379
2,2-diphenyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 24616941
N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
CID 112843206
N-[4-(3-acetamidophenoxy)but-2-ynyl]-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 90577174
2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-N-tert-butylacetamide
CID 26456995
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(2-chlorophenoxy)but-2-ynyl]acetamide
CID 90574743
3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-2-hydroxy-2-methylpropanoic acid
CID 66173601
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-hydroxy-2-methylbutyl)acetamide
CID 65112025
[(1S)-2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-1-phenylethyl]-dimethylazanium
CID 7865362

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide (CID 90550492) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide is O=C(CSc1nc2ccccc2s1)NCC#Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide?
The InChIKey is OWBQYZGJPBVVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N2OS2/c20-19(21,22)14-7-3-5-13(11-14)6-4-10-23-17(25)12-26-18-24-15-8-1-2-9-16(15)27-18/h1-3,5,7-9,11H,10,12H2,(H,23,25).
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide?
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide has a molecular weight of 406.45 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide is sourced from PubChem (CID 90550492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).