2-(4-propan-2-ylsulfanylphenyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetamide

C19H17F3N2OS2 — CID 121028805

IUPAC2-(4-propan-2-ylsulfanylphenyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetamide
SMILESCC(C)Sc1ccc(CC(=O)Nc2nc3c(C(F)(F)F)cccc3s2)cc1
InChIInChI=1S/C19H17F3N2OS2/c1-11(2)26-13-8-6-12(7-9-13)10-16(25)23-18-24-17-14(19(20,21)22)4-3-5-15(17)27-18/h3-9,11H,10H2,1-2H3,(H,23,24,25)
InChIKeyXFEQSWNCDFEHHF-UHFFFAOYSA-N
MW410.49 g/mol
LogP6.00
Rot. Bonds5

About 2-(4-propan-2-ylsulfanylphenyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetamide

2-(4-propan-2-ylsulfanylphenyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetamide (PubChem CID 121028805) has the molecular formula C19H17F3N2OS2 and a molecular weight of 410.49 g/mol. Its IUPAC name is 2-(4-propan-2-ylsulfanylphenyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(4-propan-2-ylsulfanylphenyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetamide
PubChem CID121028805
Molecular FormulaC19H17F3N2OS2
Molecular Weight410.49 g/mol
Exact Mass410.07
IUPAC Name2-(4-propan-2-ylsulfanylphenyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetamide
SMILESCC(C)Sc1ccc(CC(=O)Nc2nc3c(C(F)(F)F)cccc3s2)cc1
InChIInChI=1S/C19H17F3N2OS2/c1-11(2)26-13-8-6-12(7-9-13)10-16(25)23-18-24-17-14(19(20,21)22)4-3-5-15(17)27-18/h3-9,11H,10H2,1-2H3,(H,23,24,25)
InChIKeyXFEQSWNCDFEHHF-UHFFFAOYSA-N
XLogP6.00
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.49
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-propan-2-ylsulfanylphenyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of 2-(4-propan-2-ylsulfanylphenyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetamide (CID 121028805) is 2-(4-propan-2-ylsulfanylphenyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for 2-(4-propan-2-ylsulfanylphenyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for 2-(4-propan-2-ylsulfanylphenyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetamide is CC(C)Sc1ccc(CC(=O)Nc2nc3c(C(F)(F)F)cccc3s2)cc1.
What is the InChIKey of 2-(4-propan-2-ylsulfanylphenyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is XFEQSWNCDFEHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2OS2/c1-11(2)26-13-8-6-12(7-9-13)10-16(25)23-18-24-17-14(19(20,21)22)4-3-5-15(17)27-18/h3-9,11H,10H2,1-2H3,(H,23,24,25).
What are the key properties of 2-(4-propan-2-ylsulfanylphenyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetamide?
2-(4-propan-2-ylsulfanylphenyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 410.49 g/mol, XLogP of 6.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propan-2-ylsulfanylphenyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 121028805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).