2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(4-bromo-2-fluorophenyl)acetamide

C16H12BrFN2OS2 — CID 38810609

IUPAC2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(4-bromo-2-fluorophenyl)acetamide
SMILESO=C(CSCc1nc2ccccc2s1)Nc1ccc(Br)cc1F
InChIInChI=1S/C16H12BrFN2OS2/c17-10-5-6-12(11(18)7-10)19-15(21)8-22-9-16-20-13-3-1-2-4-14(13)23-16/h1-7H,8-9H2,(H,19,21)
InChIKeyHOZVDTYWNZATNX-UHFFFAOYSA-N
MW411.32 g/mol
LogP5.07
Rot. Bonds5

About 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(4-bromo-2-fluorophenyl)acetamide

2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(4-bromo-2-fluorophenyl)acetamide (PubChem CID 38810609) has the molecular formula C16H12BrFN2OS2 and a molecular weight of 411.32 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(4-bromo-2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(4-bromo-2-fluorophenyl)acetamide
PubChem CID38810609
Molecular FormulaC16H12BrFN2OS2
Molecular Weight411.32 g/mol
Exact Mass409.96
IUPAC Name2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(4-bromo-2-fluorophenyl)acetamide
SMILESO=C(CSCc1nc2ccccc2s1)Nc1ccc(Br)cc1F
InChIInChI=1S/C16H12BrFN2OS2/c17-10-5-6-12(11(18)7-10)19-15(21)8-22-9-16-20-13-3-1-2-4-14(13)23-16/h1-7H,8-9H2,(H,19,21)
InChIKeyHOZVDTYWNZATNX-UHFFFAOYSA-N
XLogP5.07
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.32
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(4-bromo-2-fluorophenyl)acetamide
CID 8801647
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]acetamide
CID 37011536
2-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-4-chloro-N-propylbenzamide
CID 55896242
3-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-4-pyrrolidin-1-ylbenzamide
CID 30460306
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-(2,4-difluorophenyl)acetamide
CID 134016978
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[3-chloro-2-(dimethylamino)phenyl]acetamide
CID 55763157
N-[3-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-4-methylphenyl]-2-methylpropanamide
CID 55708084
N-(4-bromo-2-fluorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]acetamide
CID 17309874
N-(4-bromo-2-fluorophenyl)-2-(4,6-diphenylpyrimidin-2-yl)sulfanylacetamide
CID 4318099
3-(1,3-benzothiazol-2-yl)-N-(4-bromo-2-fluorophenyl)-2,3-dihydroxypropanamide
CID 112809559
N-(4-bromo-2-fluorophenyl)-2-(2-fluorophenyl)sulfanylacetamide
CID 16520358
2-(2-amino-2-methylpropyl)sulfanyl-N-(4-bromo-2-fluorophenyl)acetamide
CID 66230883

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(4-bromo-2-fluorophenyl)acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(4-bromo-2-fluorophenyl)acetamide (CID 38810609) is 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(4-bromo-2-fluorophenyl)acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(4-bromo-2-fluorophenyl)acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(4-bromo-2-fluorophenyl)acetamide is O=C(CSCc1nc2ccccc2s1)Nc1ccc(Br)cc1F.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(4-bromo-2-fluorophenyl)acetamide?
The InChIKey is HOZVDTYWNZATNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrFN2OS2/c17-10-5-6-12(11(18)7-10)19-15(21)8-22-9-16-20-13-3-1-2-4-14(13)23-16/h1-7H,8-9H2,(H,19,21).
What are the key properties of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(4-bromo-2-fluorophenyl)acetamide?
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(4-bromo-2-fluorophenyl)acetamide has a molecular weight of 411.32 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(4-bromo-2-fluorophenyl)acetamide is sourced from PubChem (CID 38810609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).