3-[[2-(aminomethyl)-1,3-thiazol-5-yl]sulfonyl]-5-bromobenzoic acid

C11H9BrN2O4S2 — CID 130358338

IUPAC3-[[2-(aminomethyl)-1,3-thiazol-5-yl]sulfonyl]-5-bromobenzoic acid
SMILESNCc1ncc(S(=O)(=O)c2cc(Br)cc(C(=O)O)c2)s1
InChIInChI=1S/C11H9BrN2O4S2/c12-7-1-6(11(15)16)2-8(3-7)20(17,18)10-5-14-9(4-13)19-10/h1-3,5H,4,13H2,(H,15,16)
InChIKeyRAIQYJIDZNXLOH-UHFFFAOYSA-N
MW377.24 g/mol
LogP1.90
Rot. Bonds4

About 3-[[2-(aminomethyl)-1,3-thiazol-5-yl]sulfonyl]-5-bromobenzoic acid

3-[[2-(aminomethyl)-1,3-thiazol-5-yl]sulfonyl]-5-bromobenzoic acid (PubChem CID 130358338) has the molecular formula C11H9BrN2O4S2 and a molecular weight of 377.24 g/mol. Its IUPAC name is 3-[[2-(aminomethyl)-1,3-thiazol-5-yl]sulfonyl]-5-bromobenzoic acid.

Molecular Properties

Compound Name3-[[2-(aminomethyl)-1,3-thiazol-5-yl]sulfonyl]-5-bromobenzoic acid
PubChem CID130358338
Molecular FormulaC11H9BrN2O4S2
Molecular Weight377.24 g/mol
Exact Mass375.92
IUPAC Name3-[[2-(aminomethyl)-1,3-thiazol-5-yl]sulfonyl]-5-bromobenzoic acid
SMILESNCc1ncc(S(=O)(=O)c2cc(Br)cc(C(=O)O)c2)s1
InChIInChI=1S/C11H9BrN2O4S2/c12-7-1-6(11(15)16)2-8(3-7)20(17,18)10-5-14-9(4-13)19-10/h1-3,5H,4,13H2,(H,15,16)
InChIKeyRAIQYJIDZNXLOH-UHFFFAOYSA-N
XLogP1.90
TPSA110.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.24
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(aminomethyl)-1,3-thiazol-5-yl]sulfonyl]-5-bromobenzoic acid?
The IUPAC name of 3-[[2-(aminomethyl)-1,3-thiazol-5-yl]sulfonyl]-5-bromobenzoic acid (CID 130358338) is 3-[[2-(aminomethyl)-1,3-thiazol-5-yl]sulfonyl]-5-bromobenzoic acid.
What is the SMILES notation for 3-[[2-(aminomethyl)-1,3-thiazol-5-yl]sulfonyl]-5-bromobenzoic acid?
The canonical SMILES for 3-[[2-(aminomethyl)-1,3-thiazol-5-yl]sulfonyl]-5-bromobenzoic acid is NCc1ncc(S(=O)(=O)c2cc(Br)cc(C(=O)O)c2)s1.
What is the InChIKey of 3-[[2-(aminomethyl)-1,3-thiazol-5-yl]sulfonyl]-5-bromobenzoic acid?
The InChIKey is RAIQYJIDZNXLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O4S2/c12-7-1-6(11(15)16)2-8(3-7)20(17,18)10-5-14-9(4-13)19-10/h1-3,5H,4,13H2,(H,15,16).
What are the key properties of 3-[[2-(aminomethyl)-1,3-thiazol-5-yl]sulfonyl]-5-bromobenzoic acid?
3-[[2-(aminomethyl)-1,3-thiazol-5-yl]sulfonyl]-5-bromobenzoic acid has a molecular weight of 377.24 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(aminomethyl)-1,3-thiazol-5-yl]sulfonyl]-5-bromobenzoic acid is sourced from PubChem (CID 130358338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).