2-(4-ethylsulfanylphenyl)-N-[3-[2-(4-fluorophenyl)ethyl]-2-oxo-1,3-benzothiazol-6-yl]acetamide

C25H23FN2O2S2 — CID 145232268

IUPAC2-(4-ethylsulfanylphenyl)-N-[3-[2-(4-fluorophenyl)ethyl]-2-oxo-1,3-benzothiazol-6-yl]acetamide
SMILESCCSc1ccc(CC(=O)Nc2ccc3c(c2)sc(=O)n3CCc2ccc(F)cc2)cc1
InChIInChI=1S/C25H23FN2O2S2/c1-2-31-21-10-5-18(6-11-21)15-24(29)27-20-9-12-22-23(16-20)32-25(30)28(22)14-13-17-3-7-19(26)8-4-17/h3-12,16H,2,13-15H2,1H3,(H,27,29)
InChIKeyXQJHLKPDHHFWEF-UHFFFAOYSA-N
MW466.60 g/mol
LogP5.74
Rot. Bonds8

About 2-(4-ethylsulfanylphenyl)-N-[3-[2-(4-fluorophenyl)ethyl]-2-oxo-1,3-benzothiazol-6-yl]acetamide

2-(4-ethylsulfanylphenyl)-N-[3-[2-(4-fluorophenyl)ethyl]-2-oxo-1,3-benzothiazol-6-yl]acetamide (PubChem CID 145232268) has the molecular formula C25H23FN2O2S2 and a molecular weight of 466.60 g/mol. Its IUPAC name is 2-(4-ethylsulfanylphenyl)-N-[3-[2-(4-fluorophenyl)ethyl]-2-oxo-1,3-benzothiazol-6-yl]acetamide.

Molecular Properties

Compound Name2-(4-ethylsulfanylphenyl)-N-[3-[2-(4-fluorophenyl)ethyl]-2-oxo-1,3-benzothiazol-6-yl]acetamide
PubChem CID145232268
Molecular FormulaC25H23FN2O2S2
Molecular Weight466.60 g/mol
Exact Mass466.12
IUPAC Name2-(4-ethylsulfanylphenyl)-N-[3-[2-(4-fluorophenyl)ethyl]-2-oxo-1,3-benzothiazol-6-yl]acetamide
SMILESCCSc1ccc(CC(=O)Nc2ccc3c(c2)sc(=O)n3CCc2ccc(F)cc2)cc1
InChIInChI=1S/C25H23FN2O2S2/c1-2-31-21-10-5-18(6-11-21)15-24(29)27-20-9-12-22-23(16-20)32-25(30)28(22)14-13-17-3-7-19(26)8-4-17/h3-12,16H,2,13-15H2,1H3,(H,27,29)
InChIKeyXQJHLKPDHHFWEF-UHFFFAOYSA-N
XLogP5.74
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.60
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(4-ethylsulfanylphenyl)-N-[3-[2-(4-fluorophenyl)ethyl]-2-oxo-1,3-benzothiazol-6-yl]acetamide with MolForge

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Related Compounds

N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-fluorophenyl)acetamide
CID 46352529
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 100537338
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3-(4-ethylphenyl)propanamide
CID 100545172
N-(4-ethyl-3-fluorophenyl)-2-(4-ethylsulfanylphenyl)acetamide
CID 123212321
1-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3-(4-fluorophenyl)thiourea
CID 100548674
N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-ethylsulfanylphenyl)acetamide
CID 41126679
2-(4-ethylsulfanylphenyl)-N-[4-[1-(4-fluorophenyl)-2-methyl-1-oxopropan-2-yl]phenyl]acetamide
CID 145231841
N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 100525689
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-methylpropanamide
CID 22577353
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 100537432
2-(4-ethylsulfanylphenyl)-N-[3-fluoro-4-(2-methyl-1-oxopropan-2-yl)phenyl]acetamide
CID 145232045
ethyl 2-[2-[2-(4-ethylsulfanylphenyl)acetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate
CID 42525173

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfanylphenyl)-N-[3-[2-(4-fluorophenyl)ethyl]-2-oxo-1,3-benzothiazol-6-yl]acetamide?
The IUPAC name of 2-(4-ethylsulfanylphenyl)-N-[3-[2-(4-fluorophenyl)ethyl]-2-oxo-1,3-benzothiazol-6-yl]acetamide (CID 145232268) is 2-(4-ethylsulfanylphenyl)-N-[3-[2-(4-fluorophenyl)ethyl]-2-oxo-1,3-benzothiazol-6-yl]acetamide.
What is the SMILES notation for 2-(4-ethylsulfanylphenyl)-N-[3-[2-(4-fluorophenyl)ethyl]-2-oxo-1,3-benzothiazol-6-yl]acetamide?
The canonical SMILES for 2-(4-ethylsulfanylphenyl)-N-[3-[2-(4-fluorophenyl)ethyl]-2-oxo-1,3-benzothiazol-6-yl]acetamide is CCSc1ccc(CC(=O)Nc2ccc3c(c2)sc(=O)n3CCc2ccc(F)cc2)cc1.
What is the InChIKey of 2-(4-ethylsulfanylphenyl)-N-[3-[2-(4-fluorophenyl)ethyl]-2-oxo-1,3-benzothiazol-6-yl]acetamide?
The InChIKey is XQJHLKPDHHFWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O2S2/c1-2-31-21-10-5-18(6-11-21)15-24(29)27-20-9-12-22-23(16-20)32-25(30)28(22)14-13-17-3-7-19(26)8-4-17/h3-12,16H,2,13-15H2,1H3,(H,27,29).
What are the key properties of 2-(4-ethylsulfanylphenyl)-N-[3-[2-(4-fluorophenyl)ethyl]-2-oxo-1,3-benzothiazol-6-yl]acetamide?
2-(4-ethylsulfanylphenyl)-N-[3-[2-(4-fluorophenyl)ethyl]-2-oxo-1,3-benzothiazol-6-yl]acetamide has a molecular weight of 466.60 g/mol, XLogP of 5.74, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylsulfanylphenyl)-N-[3-[2-(4-fluorophenyl)ethyl]-2-oxo-1,3-benzothiazol-6-yl]acetamide is sourced from PubChem (CID 145232268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).