2-bromo-N-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]benzamide

C18H14BrFN2OS2 — CID 16850106

IUPAC2-bromo-N-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]benzamide
SMILESO=C(Nc1nc(CSCc2ccc(F)cc2)cs1)c1ccccc1Br
InChIInChI=1S/C18H14BrFN2OS2/c19-16-4-2-1-3-15(16)17(23)22-18-21-14(11-25-18)10-24-9-12-5-7-13(20)8-6-12/h1-8,11H,9-10H2,(H,21,22,23)
InChIKeyVLLUDLODVWYJGG-UHFFFAOYSA-N
MW437.36 g/mol
LogP5.73
Rot. Bonds6

About 2-bromo-N-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]benzamide

2-bromo-N-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]benzamide (PubChem CID 16850106) has the molecular formula C18H14BrFN2OS2 and a molecular weight of 437.36 g/mol. Its IUPAC name is 2-bromo-N-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]benzamide
PubChem CID16850106
Molecular FormulaC18H14BrFN2OS2
Molecular Weight437.36 g/mol
Exact Mass435.97
IUPAC Name2-bromo-N-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]benzamide
SMILESO=C(Nc1nc(CSCc2ccc(F)cc2)cs1)c1ccccc1Br
InChIInChI=1S/C18H14BrFN2OS2/c19-16-4-2-1-3-15(16)17(23)22-18-21-14(11-25-18)10-24-9-12-5-7-13(20)8-6-12/h1-8,11H,9-10H2,(H,21,22,23)
InChIKeyVLLUDLODVWYJGG-UHFFFAOYSA-N
XLogP5.73
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.36
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-4-methoxybenzamide
CID 16850087
4-ethoxy-N-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]benzamide
CID 16850089
2-(4-fluorophenoxy)-N-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 16850140
4-butoxy-N-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]benzamide
CID 16850091
2-bromo-N-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]benzamide
CID 8839157
N-[4-[(3,5-dimethoxyphenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-2-iodobenzamide
CID 16850229
N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-2-(4-fluoroanilino)benzamide
CID 18139533
2-(2,6-difluorophenyl)-4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazole
CID 46083256
2-bromo-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 3457858
N-[4-[2-(4-bromoanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-2-fluorobenzamide
CID 55704203
2-bromo-N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19347171
4-fluoro-N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
CID 41228449

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 2-bromo-N-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]benzamide (CID 16850106) is 2-bromo-N-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 2-bromo-N-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 2-bromo-N-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]benzamide is O=C(Nc1nc(CSCc2ccc(F)cc2)cs1)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]benzamide?
The InChIKey is VLLUDLODVWYJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrFN2OS2/c19-16-4-2-1-3-15(16)17(23)22-18-21-14(11-25-18)10-24-9-12-5-7-13(20)8-6-12/h1-8,11H,9-10H2,(H,21,22,23).
What are the key properties of 2-bromo-N-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]benzamide?
2-bromo-N-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]benzamide has a molecular weight of 437.36 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 16850106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).