2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(trifluoromethoxy)phenyl]acetamide

C16H11F3N2O2S2 — CID 1037976

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESO=C(CSc1nc2ccccc2s1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H11F3N2O2S2/c17-16(18,19)23-11-7-5-10(6-8-11)20-14(22)9-24-15-21-12-3-1-2-4-13(12)25-15/h1-8H,9H2,(H,20,22)
InChIKeyFVNCFMNPSIIUQY-UHFFFAOYSA-N
MW384.40 g/mol
LogP4.93
Rot. Bonds5

About 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(trifluoromethoxy)phenyl]acetamide

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 1037976) has the molecular formula C16H11F3N2O2S2 and a molecular weight of 384.40 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(trifluoromethoxy)phenyl]acetamide
PubChem CID1037976
Molecular FormulaC16H11F3N2O2S2
Molecular Weight384.40 g/mol
Exact Mass384.02
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESO=C(CSc1nc2ccccc2s1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H11F3N2O2S2/c17-16(18,19)23-11-7-5-10(6-8-11)20-14(22)9-24-15-21-12-3-1-2-4-13(12)25-15/h1-8H,9H2,(H,20,22)
InChIKeyFVNCFMNPSIIUQY-UHFFFAOYSA-N
XLogP4.93
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(trifluoromethoxy)phenyl]acetamide (CID 1037976) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(trifluoromethoxy)phenyl]acetamide is O=C(CSc1nc2ccccc2s1)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is FVNCFMNPSIIUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2O2S2/c17-16(18,19)23-11-7-5-10(6-8-11)20-14(22)9-24-15-21-12-3-1-2-4-13(12)25-15/h1-8H,9H2,(H,20,22).
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(trifluoromethoxy)phenyl]acetamide?
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 384.40 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 1037976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).