3-bromo-5-(1,3-thiazol-2-ylsulfanyl)benzoic acid

C10H6BrNO2S2 — CID 102823822

IUPAC3-bromo-5-(1,3-thiazol-2-ylsulfanyl)benzoic acid
SMILESO=C(O)c1cc(Br)cc(Sc2nccs2)c1
InChIInChI=1S/C10H6BrNO2S2/c11-7-3-6(9(13)14)4-8(5-7)16-10-12-1-2-15-10/h1-5H,(H,13,14)
InChIKeyJXGZHUCSUHUDPO-UHFFFAOYSA-N
MW316.20 g/mol
LogP3.76
Rot. Bonds3

About 3-bromo-5-(1,3-thiazol-2-ylsulfanyl)benzoic acid

3-bromo-5-(1,3-thiazol-2-ylsulfanyl)benzoic acid (PubChem CID 102823822) has the molecular formula C10H6BrNO2S2 and a molecular weight of 316.20 g/mol. Its IUPAC name is 3-bromo-5-(1,3-thiazol-2-ylsulfanyl)benzoic acid.

Molecular Properties

Compound Name3-bromo-5-(1,3-thiazol-2-ylsulfanyl)benzoic acid
PubChem CID102823822
Molecular FormulaC10H6BrNO2S2
Molecular Weight316.20 g/mol
Exact Mass314.90
IUPAC Name3-bromo-5-(1,3-thiazol-2-ylsulfanyl)benzoic acid
SMILESO=C(O)c1cc(Br)cc(Sc2nccs2)c1
InChIInChI=1S/C10H6BrNO2S2/c11-7-3-6(9(13)14)4-8(5-7)16-10-12-1-2-15-10/h1-5H,(H,13,14)
InChIKeyJXGZHUCSUHUDPO-UHFFFAOYSA-N
XLogP3.76
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Related Compounds

US10807974, Example 148
CID 130358338
3-[[2-(Aminomethyl)-1,3-thiazol-5-yl]sulfonyl]-5-bromobenzoic acid;dihydrochloride
CID 138618949
5-Bromo-2-fluoro-3-(1,3-thiazol-4-ylmethylsulfonyl)benzoic acid
CID 43323072
5-Bromo-2-fluoro-3-(1,3-thiazol-2-ylsulfamoyl)benzoic acid
CID 43323216
4-(1,3-Thiazol-2-ylsulfanyl)-2-(trifluoromethyl)benzoic acid
CID 55105766
3,5-Difluoro-4-(1,3-thiazol-2-ylsulfanyl)benzoic acid
CID 55160817
5-Fluoro-2-(1,3-thiazol-2-ylsulfanylmethyl)benzoic acid
CID 55170589
3-Fluoro-4-(1,3-thiazol-2-ylsulfanylmethyl)benzoic acid
CID 55182065
5-Bromo-2-fluoro-3-(1,3-thiazol-2-ylmethylsulfamoyl)benzoic acid
CID 61285836
3-Fluoro-2-(1,3-thiazol-2-ylsulfanyl)benzoic acid
CID 62649408
3-Fluoro-4-(1,3-thiazol-2-ylsulfanyl)benzoic acid
CID 62702791
5-Bromo-2-fluoro-3-[(2-methyl-1,3-thiazol-5-yl)methylsulfonyl]benzoic acid
CID 63019066

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(1,3-thiazol-2-ylsulfanyl)benzoic acid?
The IUPAC name of 3-bromo-5-(1,3-thiazol-2-ylsulfanyl)benzoic acid (CID 102823822) is 3-bromo-5-(1,3-thiazol-2-ylsulfanyl)benzoic acid.
What is the SMILES notation for 3-bromo-5-(1,3-thiazol-2-ylsulfanyl)benzoic acid?
The canonical SMILES for 3-bromo-5-(1,3-thiazol-2-ylsulfanyl)benzoic acid is O=C(O)c1cc(Br)cc(Sc2nccs2)c1.
What is the InChIKey of 3-bromo-5-(1,3-thiazol-2-ylsulfanyl)benzoic acid?
The InChIKey is JXGZHUCSUHUDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrNO2S2/c11-7-3-6(9(13)14)4-8(5-7)16-10-12-1-2-15-10/h1-5H,(H,13,14).
What are the key properties of 3-bromo-5-(1,3-thiazol-2-ylsulfanyl)benzoic acid?
3-bromo-5-(1,3-thiazol-2-ylsulfanyl)benzoic acid has a molecular weight of 316.20 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(1,3-thiazol-2-ylsulfanyl)benzoic acid is sourced from PubChem (CID 102823822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).