2-[[6-[(2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide

C23H16F3N3O2S2 — CID 136832413

IUPAC2-[[6-[(2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1nc2ccc(/N=C/c3ccccc3O)cc2s1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C23H16F3N3O2S2/c24-23(25,26)16-6-2-3-7-17(16)28-21(31)13-32-22-29-18-10-9-15(11-20(18)33-22)27-12-14-5-1-4-8-19(14)30/h1-12,30H,13H2,(H,28,31)/b27-12+
InChIKeyNLUKTPIMEBEBBM-KKMKTNMSSA-N
MW487.53 g/mol
LogP6.50
Rot. Bonds6

About 2-[[6-[(2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide

2-[[6-[(2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 136832413) has the molecular formula C23H16F3N3O2S2 and a molecular weight of 487.53 g/mol. Its IUPAC name is 2-[[6-[(2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[6-[(2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID136832413
Molecular FormulaC23H16F3N3O2S2
Molecular Weight487.53 g/mol
Exact Mass487.06
IUPAC Name2-[[6-[(2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1nc2ccc(/N=C/c3ccccc3O)cc2s1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C23H16F3N3O2S2/c24-23(25,26)16-6-2-3-7-17(16)28-21(31)13-32-22-29-18-10-9-15(11-20(18)33-22)27-12-14-5-1-4-8-19(14)30/h1-12,30H,13H2,(H,28,31)/b27-12+
InChIKeyNLUKTPIMEBEBBM-KKMKTNMSSA-N
XLogP6.50
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.53
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(2,6-dimethylphenyl)-2-[[6-[(2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 1035131
2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 1121359
2-[[6-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 135723292
2-[[6-[(5-bromo-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 137034971
N-phenyl-2-[[6-[[2-(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 46268656
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide
CID 124530465
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 6886252
2-bromo-N-[2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 124530152
2-[[6-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-phenylacetamide
CID 3349045
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide
CID 124530469
N-(2,6-diethylphenyl)-2-[[6-[(2-hydroxynaphthalen-1-yl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 5035813
2-[[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3387678

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[[6-[(2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 136832413) is 2-[[6-[(2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[[6-[(2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[[6-[(2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide is O=C(CSc1nc2ccc(/N=C/c3ccccc3O)cc2s1)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 2-[[6-[(2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is NLUKTPIMEBEBBM-KKMKTNMSSA-N. The full InChI is InChI=1S/C23H16F3N3O2S2/c24-23(25,26)16-6-2-3-7-17(16)28-21(31)13-32-22-29-18-10-9-15(11-20(18)33-22)27-12-14-5-1-4-8-19(14)30/h1-12,30H,13H2,(H,28,31)/b27-12+.
What are the key properties of 2-[[6-[(2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[[6-[(2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 487.53 g/mol, XLogP of 6.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 136832413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).