N-[1-(1,3-benzothiazol-2-ylsulfanyl)-3-phenylpropan-2-yl]-2-bromo-2,2-difluoroacetamide

C18H15BrF2N2OS2 — CID 78152122

IUPACN-[1-(1,3-benzothiazol-2-ylsulfanyl)-3-phenylpropan-2-yl]-2-bromo-2,2-difluoroacetamide
SMILESO=C(NC(CSc1nc2ccccc2s1)Cc1ccccc1)C(F)(F)Br
InChIInChI=1S/C18H15BrF2N2OS2/c19-18(20,21)16(24)22-13(10-12-6-2-1-3-7-12)11-25-17-23-14-8-4-5-9-15(14)26-17/h1-9,13H,10-11H2,(H,22,24)
InChIKeyOCWYCBWMAGSEIW-UHFFFAOYSA-N
MW457.37 g/mol
LogP5.10
Rot. Bonds7

About N-[1-(1,3-benzothiazol-2-ylsulfanyl)-3-phenylpropan-2-yl]-2-bromo-2,2-difluoroacetamide

N-[1-(1,3-benzothiazol-2-ylsulfanyl)-3-phenylpropan-2-yl]-2-bromo-2,2-difluoroacetamide (PubChem CID 78152122) has the molecular formula C18H15BrF2N2OS2 and a molecular weight of 457.37 g/mol. Its IUPAC name is N-[1-(1,3-benzothiazol-2-ylsulfanyl)-3-phenylpropan-2-yl]-2-bromo-2,2-difluoroacetamide.

Molecular Properties

Compound NameN-[1-(1,3-benzothiazol-2-ylsulfanyl)-3-phenylpropan-2-yl]-2-bromo-2,2-difluoroacetamide
PubChem CID78152122
Molecular FormulaC18H15BrF2N2OS2
Molecular Weight457.37 g/mol
Exact Mass455.98
IUPAC NameN-[1-(1,3-benzothiazol-2-ylsulfanyl)-3-phenylpropan-2-yl]-2-bromo-2,2-difluoroacetamide
SMILESO=C(NC(CSc1nc2ccccc2s1)Cc1ccccc1)C(F)(F)Br
InChIInChI=1S/C18H15BrF2N2OS2/c19-18(20,21)16(24)22-13(10-12-6-2-1-3-7-12)11-25-17-23-14-8-4-5-9-15(14)26-17/h1-9,13H,10-11H2,(H,22,24)
InChIKeyOCWYCBWMAGSEIW-UHFFFAOYSA-N
XLogP5.10
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.37
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzothiazol-2-ylsulfanyl)-3-phenylpropan-2-yl]-2-bromo-2,2-difluoroacetamide?
The IUPAC name of N-[1-(1,3-benzothiazol-2-ylsulfanyl)-3-phenylpropan-2-yl]-2-bromo-2,2-difluoroacetamide (CID 78152122) is N-[1-(1,3-benzothiazol-2-ylsulfanyl)-3-phenylpropan-2-yl]-2-bromo-2,2-difluoroacetamide.
What is the SMILES notation for N-[1-(1,3-benzothiazol-2-ylsulfanyl)-3-phenylpropan-2-yl]-2-bromo-2,2-difluoroacetamide?
The canonical SMILES for N-[1-(1,3-benzothiazol-2-ylsulfanyl)-3-phenylpropan-2-yl]-2-bromo-2,2-difluoroacetamide is O=C(NC(CSc1nc2ccccc2s1)Cc1ccccc1)C(F)(F)Br.
What is the InChIKey of N-[1-(1,3-benzothiazol-2-ylsulfanyl)-3-phenylpropan-2-yl]-2-bromo-2,2-difluoroacetamide?
The InChIKey is OCWYCBWMAGSEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrF2N2OS2/c19-18(20,21)16(24)22-13(10-12-6-2-1-3-7-12)11-25-17-23-14-8-4-5-9-15(14)26-17/h1-9,13H,10-11H2,(H,22,24).
What are the key properties of N-[1-(1,3-benzothiazol-2-ylsulfanyl)-3-phenylpropan-2-yl]-2-bromo-2,2-difluoroacetamide?
N-[1-(1,3-benzothiazol-2-ylsulfanyl)-3-phenylpropan-2-yl]-2-bromo-2,2-difluoroacetamide has a molecular weight of 457.37 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzothiazol-2-ylsulfanyl)-3-phenylpropan-2-yl]-2-bromo-2,2-difluoroacetamide is sourced from PubChem (CID 78152122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).