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

C11H11BrCl2N2O4S2 — CID 138618949

IUPAC3-[[2-(aminomethyl)-1,3-thiazol-5-yl]sulfonyl]-5-bromobenzoic acid;dihydrochloride
SMILESCl.Cl.NCc1ncc(S(=O)(=O)c2cc(Br)cc(C(=O)O)c2)s1
InChIInChI=1S/C11H9BrN2O4S2.2ClH/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);2*1H
InChIKeyOVUAKZGESJJWSB-UHFFFAOYSA-N
MW450.16 g/mol
LogP2.74
Rot. Bonds4

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

3-[[2-(aminomethyl)-1,3-thiazol-5-yl]sulfonyl]-5-bromobenzoic acid;dihydrochloride (PubChem CID 138618949) has the molecular formula C11H11BrCl2N2O4S2 and a molecular weight of 450.16 g/mol. Its IUPAC name is 3-[[2-(aminomethyl)-1,3-thiazol-5-yl]sulfonyl]-5-bromobenzoic acid;dihydrochloride.

Molecular Properties

Compound Name3-[[2-(aminomethyl)-1,3-thiazol-5-yl]sulfonyl]-5-bromobenzoic acid;dihydrochloride
PubChem CID138618949
Molecular FormulaC11H11BrCl2N2O4S2
Molecular Weight450.16 g/mol
Exact Mass447.87
IUPAC Name3-[[2-(aminomethyl)-1,3-thiazol-5-yl]sulfonyl]-5-bromobenzoic acid;dihydrochloride
SMILESCl.Cl.NCc1ncc(S(=O)(=O)c2cc(Br)cc(C(=O)O)c2)s1
InChIInChI=1S/C11H9BrN2O4S2.2ClH/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);2*1H
InChIKeyOVUAKZGESJJWSB-UHFFFAOYSA-N
XLogP2.74
TPSA110.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.16
LogP ≤ 52.74
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;dihydrochloride?
The IUPAC name of 3-[[2-(aminomethyl)-1,3-thiazol-5-yl]sulfonyl]-5-bromobenzoic acid;dihydrochloride (CID 138618949) is 3-[[2-(aminomethyl)-1,3-thiazol-5-yl]sulfonyl]-5-bromobenzoic acid;dihydrochloride.
What is the SMILES notation for 3-[[2-(aminomethyl)-1,3-thiazol-5-yl]sulfonyl]-5-bromobenzoic acid;dihydrochloride?
The canonical SMILES for 3-[[2-(aminomethyl)-1,3-thiazol-5-yl]sulfonyl]-5-bromobenzoic acid;dihydrochloride is Cl.Cl.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;dihydrochloride?
The InChIKey is OVUAKZGESJJWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O4S2.2ClH/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);2*1H.
What are the key properties of 3-[[2-(aminomethyl)-1,3-thiazol-5-yl]sulfonyl]-5-bromobenzoic acid;dihydrochloride?
3-[[2-(aminomethyl)-1,3-thiazol-5-yl]sulfonyl]-5-bromobenzoic acid;dihydrochloride has a molecular weight of 450.16 g/mol, XLogP of 2.74, 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;dihydrochloride is sourced from PubChem (CID 138618949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).