2-amino-2-[4-(2-bromophenyl)-1,3-thiazol-2-yl]acetic acid

C11H9BrN2O2S — CID 116966735

IUPAC2-amino-2-[4-(2-bromophenyl)-1,3-thiazol-2-yl]acetic acid
SMILESNC(C(=O)O)c1nc(-c2ccccc2Br)cs1
InChIInChI=1S/C11H9BrN2O2S/c12-7-4-2-1-3-6(7)8-5-17-10(14-8)9(13)11(15)16/h1-5,9H,13H2,(H,15,16)
InChIKeySHTIVTURQVEBQB-UHFFFAOYSA-N
MW313.18 g/mol
LogP2.66
Rot. Bonds3

About 2-amino-2-[4-(2-bromophenyl)-1,3-thiazol-2-yl]acetic acid

2-amino-2-[4-(2-bromophenyl)-1,3-thiazol-2-yl]acetic acid (PubChem CID 116966735) has the molecular formula C11H9BrN2O2S and a molecular weight of 313.18 g/mol. Its IUPAC name is 2-amino-2-[4-(2-bromophenyl)-1,3-thiazol-2-yl]acetic acid.

Molecular Properties

Compound Name2-amino-2-[4-(2-bromophenyl)-1,3-thiazol-2-yl]acetic acid
PubChem CID116966735
Molecular FormulaC11H9BrN2O2S
Molecular Weight313.18 g/mol
Exact Mass311.96
IUPAC Name2-amino-2-[4-(2-bromophenyl)-1,3-thiazol-2-yl]acetic acid
SMILESNC(C(=O)O)c1nc(-c2ccccc2Br)cs1
InChIInChI=1S/C11H9BrN2O2S/c12-7-4-2-1-3-6(7)8-5-17-10(14-8)9(13)11(15)16/h1-5,9H,13H2,(H,15,16)
InChIKeySHTIVTURQVEBQB-UHFFFAOYSA-N
XLogP2.66
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.18
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[4-(2-bromophenyl)-1,3-thiazol-2-yl]acetic acid?
The IUPAC name of 2-amino-2-[4-(2-bromophenyl)-1,3-thiazol-2-yl]acetic acid (CID 116966735) is 2-amino-2-[4-(2-bromophenyl)-1,3-thiazol-2-yl]acetic acid.
What is the SMILES notation for 2-amino-2-[4-(2-bromophenyl)-1,3-thiazol-2-yl]acetic acid?
The canonical SMILES for 2-amino-2-[4-(2-bromophenyl)-1,3-thiazol-2-yl]acetic acid is NC(C(=O)O)c1nc(-c2ccccc2Br)cs1.
What is the InChIKey of 2-amino-2-[4-(2-bromophenyl)-1,3-thiazol-2-yl]acetic acid?
The InChIKey is SHTIVTURQVEBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O2S/c12-7-4-2-1-3-6(7)8-5-17-10(14-8)9(13)11(15)16/h1-5,9H,13H2,(H,15,16).
What are the key properties of 2-amino-2-[4-(2-bromophenyl)-1,3-thiazol-2-yl]acetic acid?
2-amino-2-[4-(2-bromophenyl)-1,3-thiazol-2-yl]acetic acid has a molecular weight of 313.18 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[4-(2-bromophenyl)-1,3-thiazol-2-yl]acetic acid is sourced from PubChem (CID 116966735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).