4-bromo-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]benzoic acid

C12H10BrNO3S2 — CID 113298529

IUPAC4-bromo-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]benzoic acid
SMILESCc1nc(CS(=O)c2cc(Br)ccc2C(=O)O)cs1
InChIInChI=1S/C12H10BrNO3S2/c1-7-14-9(5-18-7)6-19(17)11-4-8(13)2-3-10(11)12(15)16/h2-5H,6H2,1H3,(H,15,16)
InChIKeyGZDUESSPMADKMD-UHFFFAOYSA-N
MW360.25 g/mol
LogP3.22
Rot. Bonds4

About 4-bromo-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]benzoic acid

4-bromo-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]benzoic acid (PubChem CID 113298529) has the molecular formula C12H10BrNO3S2 and a molecular weight of 360.25 g/mol. Its IUPAC name is 4-bromo-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]benzoic acid.

Molecular Properties

Compound Name4-bromo-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]benzoic acid
PubChem CID113298529
Molecular FormulaC12H10BrNO3S2
Molecular Weight360.25 g/mol
Exact Mass358.93
IUPAC Name4-bromo-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]benzoic acid
SMILESCc1nc(CS(=O)c2cc(Br)ccc2C(=O)O)cs1
InChIInChI=1S/C12H10BrNO3S2/c1-7-14-9(5-18-7)6-19(17)11-4-8(13)2-3-10(11)12(15)16/h2-5H,6H2,1H3,(H,15,16)
InChIKeyGZDUESSPMADKMD-UHFFFAOYSA-N
XLogP3.22
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.25
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-2-[(3,5-dimethylphenyl)methylsulfinyl]benzoic acid
CID 115382442
3-bromo-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]aniline
CID 82833919
4-bromo-2-[(2-chloro-4-methylphenyl)methylsulfinyl]benzoic acid
CID 106869013
1-(5-bromo-2-fluorophenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 79742726
5-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]aniline
CID 81181147
5-chloro-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]aniline
CID 81175576
2-amino-4-bromo-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide
CID 79723371
4-bromo-2-(2-methylsulfonylethylsulfinyl)benzoic acid
CID 115382548
2-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]aniline
CID 81182064
4-bromo-2-[(3-bromo-4-fluorophenyl)methylsulfinyl]benzoic acid
CID 115382433
2-(3-amino-3-oxopropyl)sulfinyl-4-bromobenzoic acid
CID 115382532
4-bromo-2-(3-fluoropropylsulfinyl)benzoic acid
CID 115382501

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]benzoic acid?
The IUPAC name of 4-bromo-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]benzoic acid (CID 113298529) is 4-bromo-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]benzoic acid.
What is the SMILES notation for 4-bromo-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]benzoic acid?
The canonical SMILES for 4-bromo-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]benzoic acid is Cc1nc(CS(=O)c2cc(Br)ccc2C(=O)O)cs1.
What is the InChIKey of 4-bromo-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]benzoic acid?
The InChIKey is GZDUESSPMADKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO3S2/c1-7-14-9(5-18-7)6-19(17)11-4-8(13)2-3-10(11)12(15)16/h2-5H,6H2,1H3,(H,15,16).
What are the key properties of 4-bromo-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]benzoic acid?
4-bromo-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]benzoic acid has a molecular weight of 360.25 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]benzoic acid is sourced from PubChem (CID 113298529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).