3-[(5-bromo-1,3-thiazol-2-yl)sulfamoyl]-4,5-difluorobenzoic acid

C10H5BrF2N2O4S2 — CID 105112964

IUPAC3-[(5-bromo-1,3-thiazol-2-yl)sulfamoyl]-4,5-difluorobenzoic acid
SMILESO=C(O)c1cc(F)c(F)c(S(=O)(=O)Nc2ncc(Br)s2)c1
InChIInChI=1S/C10H5BrF2N2O4S2/c11-7-3-14-10(20-7)15-21(18,19)6-2-4(9(16)17)1-5(12)8(6)13/h1-3H,(H,14,15)(H,16,17)
InChIKeyJWBOWJBIWUQACU-UHFFFAOYSA-N
MW399.19 g/mol
LogP2.68
Rot. Bonds4

About 3-[(5-bromo-1,3-thiazol-2-yl)sulfamoyl]-4,5-difluorobenzoic acid

3-[(5-bromo-1,3-thiazol-2-yl)sulfamoyl]-4,5-difluorobenzoic acid (PubChem CID 105112964) has the molecular formula C10H5BrF2N2O4S2 and a molecular weight of 399.19 g/mol. Its IUPAC name is 3-[(5-bromo-1,3-thiazol-2-yl)sulfamoyl]-4,5-difluorobenzoic acid.

Molecular Properties

Compound Name3-[(5-bromo-1,3-thiazol-2-yl)sulfamoyl]-4,5-difluorobenzoic acid
PubChem CID105112964
Molecular FormulaC10H5BrF2N2O4S2
Molecular Weight399.19 g/mol
Exact Mass397.88
IUPAC Name3-[(5-bromo-1,3-thiazol-2-yl)sulfamoyl]-4,5-difluorobenzoic acid
SMILESO=C(O)c1cc(F)c(F)c(S(=O)(=O)Nc2ncc(Br)s2)c1
InChIInChI=1S/C10H5BrF2N2O4S2/c11-7-3-14-10(20-7)15-21(18,19)6-2-4(9(16)17)1-5(12)8(6)13/h1-3H,(H,14,15)(H,16,17)
InChIKeyJWBOWJBIWUQACU-UHFFFAOYSA-N
XLogP2.68
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.19
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-1,3-thiazol-2-yl)sulfamoyl]-4,5-difluorobenzoic acid?
The IUPAC name of 3-[(5-bromo-1,3-thiazol-2-yl)sulfamoyl]-4,5-difluorobenzoic acid (CID 105112964) is 3-[(5-bromo-1,3-thiazol-2-yl)sulfamoyl]-4,5-difluorobenzoic acid.
What is the SMILES notation for 3-[(5-bromo-1,3-thiazol-2-yl)sulfamoyl]-4,5-difluorobenzoic acid?
The canonical SMILES for 3-[(5-bromo-1,3-thiazol-2-yl)sulfamoyl]-4,5-difluorobenzoic acid is O=C(O)c1cc(F)c(F)c(S(=O)(=O)Nc2ncc(Br)s2)c1.
What is the InChIKey of 3-[(5-bromo-1,3-thiazol-2-yl)sulfamoyl]-4,5-difluorobenzoic acid?
The InChIKey is JWBOWJBIWUQACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrF2N2O4S2/c11-7-3-14-10(20-7)15-21(18,19)6-2-4(9(16)17)1-5(12)8(6)13/h1-3H,(H,14,15)(H,16,17).
What are the key properties of 3-[(5-bromo-1,3-thiazol-2-yl)sulfamoyl]-4,5-difluorobenzoic acid?
3-[(5-bromo-1,3-thiazol-2-yl)sulfamoyl]-4,5-difluorobenzoic acid has a molecular weight of 399.19 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-1,3-thiazol-2-yl)sulfamoyl]-4,5-difluorobenzoic acid is sourced from PubChem (CID 105112964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).