2-(4-fluorophenoxy)-N-[2-(2-methylpropylsulfonyl)-1,3-benzothiazol-6-yl]acetamide

C19H19FN2O4S2 — CID 50840032

IUPAC2-(4-fluorophenoxy)-N-[2-(2-methylpropylsulfonyl)-1,3-benzothiazol-6-yl]acetamide
SMILESCC(C)CS(=O)(=O)c1nc2ccc(NC(=O)COc3ccc(F)cc3)cc2s1
InChIInChI=1S/C19H19FN2O4S2/c1-12(2)11-28(24,25)19-22-16-8-5-14(9-17(16)27-19)21-18(23)10-26-15-6-3-13(20)4-7-15/h3-9,12H,10-11H2,1-2H3,(H,21,23)
InChIKeyXNJWYJARDHFLNV-UHFFFAOYSA-N
MW422.50 g/mol
LogP3.88
Rot. Bonds7

About 2-(4-fluorophenoxy)-N-[2-(2-methylpropylsulfonyl)-1,3-benzothiazol-6-yl]acetamide

2-(4-fluorophenoxy)-N-[2-(2-methylpropylsulfonyl)-1,3-benzothiazol-6-yl]acetamide (PubChem CID 50840032) has the molecular formula C19H19FN2O4S2 and a molecular weight of 422.50 g/mol. Its IUPAC name is 2-(4-fluorophenoxy)-N-[2-(2-methylpropylsulfonyl)-1,3-benzothiazol-6-yl]acetamide.

Molecular Properties

Compound Name2-(4-fluorophenoxy)-N-[2-(2-methylpropylsulfonyl)-1,3-benzothiazol-6-yl]acetamide
PubChem CID50840032
Molecular FormulaC19H19FN2O4S2
Molecular Weight422.50 g/mol
Exact Mass422.08
IUPAC Name2-(4-fluorophenoxy)-N-[2-(2-methylpropylsulfonyl)-1,3-benzothiazol-6-yl]acetamide
SMILESCC(C)CS(=O)(=O)c1nc2ccc(NC(=O)COc3ccc(F)cc3)cc2s1
InChIInChI=1S/C19H19FN2O4S2/c1-12(2)11-28(24,25)19-22-16-8-5-14(9-17(16)27-19)21-18(23)10-26-15-6-3-13(20)4-7-15/h3-9,12H,10-11H2,1-2H3,(H,21,23)
InChIKeyXNJWYJARDHFLNV-UHFFFAOYSA-N
XLogP3.88
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2,2-dimethyl-N-[2-(2-methylpropylsulfonyl)-1,3-benzothiazol-6-yl]butanamide
CID 50840238
2-(4-fluorophenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 16547554
N-(2-methyl-1,3-benzothiazol-6-yl)-2-naphthalen-2-yloxyacetamide
CID 2114483
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-2-naphthalen-2-yloxyacetamide
CID 43952398
2-[4-[2-[(2-methyl-1,3-benzothiazol-6-yl)amino]-2-oxoethoxy]phenyl]acetamide
CID 48671829
1-(2,5-difluorophenyl)-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea
CID 83280696
N-[6-[[2-(4-butan-2-ylphenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]butanamide
CID 22778343
N-(2-acetamido-1,3-benzothiazol-6-yl)-2-(2,4-difluorophenoxy)acetamide
CID 55969597
2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 2335887
2-(4-fluorophenoxy)-N-(1H-indol-6-yl)acetamide
CID 110730844
N-[6-[[2-(4-chlorophenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]benzamide
CID 46290875
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-phenoxyacetamide
CID 953564

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenoxy)-N-[2-(2-methylpropylsulfonyl)-1,3-benzothiazol-6-yl]acetamide?
The IUPAC name of 2-(4-fluorophenoxy)-N-[2-(2-methylpropylsulfonyl)-1,3-benzothiazol-6-yl]acetamide (CID 50840032) is 2-(4-fluorophenoxy)-N-[2-(2-methylpropylsulfonyl)-1,3-benzothiazol-6-yl]acetamide.
What is the SMILES notation for 2-(4-fluorophenoxy)-N-[2-(2-methylpropylsulfonyl)-1,3-benzothiazol-6-yl]acetamide?
The canonical SMILES for 2-(4-fluorophenoxy)-N-[2-(2-methylpropylsulfonyl)-1,3-benzothiazol-6-yl]acetamide is CC(C)CS(=O)(=O)c1nc2ccc(NC(=O)COc3ccc(F)cc3)cc2s1.
What is the InChIKey of 2-(4-fluorophenoxy)-N-[2-(2-methylpropylsulfonyl)-1,3-benzothiazol-6-yl]acetamide?
The InChIKey is XNJWYJARDHFLNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O4S2/c1-12(2)11-28(24,25)19-22-16-8-5-14(9-17(16)27-19)21-18(23)10-26-15-6-3-13(20)4-7-15/h3-9,12H,10-11H2,1-2H3,(H,21,23).
What are the key properties of 2-(4-fluorophenoxy)-N-[2-(2-methylpropylsulfonyl)-1,3-benzothiazol-6-yl]acetamide?
2-(4-fluorophenoxy)-N-[2-(2-methylpropylsulfonyl)-1,3-benzothiazol-6-yl]acetamide has a molecular weight of 422.50 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenoxy)-N-[2-(2-methylpropylsulfonyl)-1,3-benzothiazol-6-yl]acetamide is sourced from PubChem (CID 50840032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).