N-[2-[4-hydroxy-3-(trifluoromethyl)anilino]-1,3-benzothiazol-6-yl]acetamide

C16H12F3N3O2S — CID 142733930

IUPACN-[2-[4-hydroxy-3-(trifluoromethyl)anilino]-1,3-benzothiazol-6-yl]acetamide
SMILESCC(=O)Nc1ccc2nc(Nc3ccc(O)c(C(F)(F)F)c3)sc2c1
InChIInChI=1S/C16H12F3N3O2S/c1-8(23)20-10-2-4-12-14(7-10)25-15(22-12)21-9-3-5-13(24)11(6-9)16(17,18)19/h2-7,24H,1H3,(H,20,23)(H,21,22)
InChIKeyPQEBBCVMMZWMTG-UHFFFAOYSA-N
MW367.35 g/mol
LogP4.72
Rot. Bonds3

About N-[2-[4-hydroxy-3-(trifluoromethyl)anilino]-1,3-benzothiazol-6-yl]acetamide

N-[2-[4-hydroxy-3-(trifluoromethyl)anilino]-1,3-benzothiazol-6-yl]acetamide (PubChem CID 142733930) has the molecular formula C16H12F3N3O2S and a molecular weight of 367.35 g/mol. Its IUPAC name is N-[2-[4-hydroxy-3-(trifluoromethyl)anilino]-1,3-benzothiazol-6-yl]acetamide.

Molecular Properties

Compound NameN-[2-[4-hydroxy-3-(trifluoromethyl)anilino]-1,3-benzothiazol-6-yl]acetamide
PubChem CID142733930
Molecular FormulaC16H12F3N3O2S
Molecular Weight367.35 g/mol
Exact Mass367.06
IUPAC NameN-[2-[4-hydroxy-3-(trifluoromethyl)anilino]-1,3-benzothiazol-6-yl]acetamide
SMILESCC(=O)Nc1ccc2nc(Nc3ccc(O)c(C(F)(F)F)c3)sc2c1
InChIInChI=1S/C16H12F3N3O2S/c1-8(23)20-10-2-4-12-14(7-10)25-15(22-12)21-9-3-5-13(24)11(6-9)16(17,18)19/h2-7,24H,1H3,(H,20,23)(H,21,22)
InChIKeyPQEBBCVMMZWMTG-UHFFFAOYSA-N
XLogP4.72
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.35
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-hydroxy-3-(trifluoromethyl)anilino]-1,3-benzothiazol-6-yl]acetamide?
The IUPAC name of N-[2-[4-hydroxy-3-(trifluoromethyl)anilino]-1,3-benzothiazol-6-yl]acetamide (CID 142733930) is N-[2-[4-hydroxy-3-(trifluoromethyl)anilino]-1,3-benzothiazol-6-yl]acetamide.
What is the SMILES notation for N-[2-[4-hydroxy-3-(trifluoromethyl)anilino]-1,3-benzothiazol-6-yl]acetamide?
The canonical SMILES for N-[2-[4-hydroxy-3-(trifluoromethyl)anilino]-1,3-benzothiazol-6-yl]acetamide is CC(=O)Nc1ccc2nc(Nc3ccc(O)c(C(F)(F)F)c3)sc2c1.
What is the InChIKey of N-[2-[4-hydroxy-3-(trifluoromethyl)anilino]-1,3-benzothiazol-6-yl]acetamide?
The InChIKey is PQEBBCVMMZWMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O2S/c1-8(23)20-10-2-4-12-14(7-10)25-15(22-12)21-9-3-5-13(24)11(6-9)16(17,18)19/h2-7,24H,1H3,(H,20,23)(H,21,22).
What are the key properties of N-[2-[4-hydroxy-3-(trifluoromethyl)anilino]-1,3-benzothiazol-6-yl]acetamide?
N-[2-[4-hydroxy-3-(trifluoromethyl)anilino]-1,3-benzothiazol-6-yl]acetamide has a molecular weight of 367.35 g/mol, XLogP of 4.72, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-hydroxy-3-(trifluoromethyl)anilino]-1,3-benzothiazol-6-yl]acetamide is sourced from PubChem (CID 142733930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).