2-[[2-(5-bromo-6-fluoro-1,3-benzothiazol-2-yl)-2-cyanoacetyl]amino]acetic acid

C12H7BrFN3O3S — CID 138609425

IUPAC2-[[2-(5-bromo-6-fluoro-1,3-benzothiazol-2-yl)-2-cyanoacetyl]amino]acetic acid
SMILESN#CC(C(=O)NCC(=O)O)c1nc2cc(Br)c(F)cc2s1
InChIInChI=1S/C12H7BrFN3O3S/c13-6-1-8-9(2-7(6)14)21-12(17-8)5(3-15)11(20)16-4-10(18)19/h1-2,5H,4H2,(H,16,20)(H,18,19)
InChIKeyKCSGXQRVIPZZNF-UHFFFAOYSA-N
MW372.18 g/mol
LogP2.01
Rot. Bonds4

About 2-[[2-(5-bromo-6-fluoro-1,3-benzothiazol-2-yl)-2-cyanoacetyl]amino]acetic acid

2-[[2-(5-bromo-6-fluoro-1,3-benzothiazol-2-yl)-2-cyanoacetyl]amino]acetic acid (PubChem CID 138609425) has the molecular formula C12H7BrFN3O3S and a molecular weight of 372.18 g/mol. Its IUPAC name is 2-[[2-(5-bromo-6-fluoro-1,3-benzothiazol-2-yl)-2-cyanoacetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(5-bromo-6-fluoro-1,3-benzothiazol-2-yl)-2-cyanoacetyl]amino]acetic acid
PubChem CID138609425
Molecular FormulaC12H7BrFN3O3S
Molecular Weight372.18 g/mol
Exact Mass370.94
IUPAC Name2-[[2-(5-bromo-6-fluoro-1,3-benzothiazol-2-yl)-2-cyanoacetyl]amino]acetic acid
SMILESN#CC(C(=O)NCC(=O)O)c1nc2cc(Br)c(F)cc2s1
InChIInChI=1S/C12H7BrFN3O3S/c13-6-1-8-9(2-7(6)14)21-12(17-8)5(3-15)11(20)16-4-10(18)19/h1-2,5H,4H2,(H,16,20)(H,18,19)
InChIKeyKCSGXQRVIPZZNF-UHFFFAOYSA-N
XLogP2.01
TPSA103.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.18
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(5-bromo-6-fluoro-1,3-benzothiazol-2-yl)-2-cyanoacetyl]amino]acetic acid?
The IUPAC name of 2-[[2-(5-bromo-6-fluoro-1,3-benzothiazol-2-yl)-2-cyanoacetyl]amino]acetic acid (CID 138609425) is 2-[[2-(5-bromo-6-fluoro-1,3-benzothiazol-2-yl)-2-cyanoacetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-(5-bromo-6-fluoro-1,3-benzothiazol-2-yl)-2-cyanoacetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-(5-bromo-6-fluoro-1,3-benzothiazol-2-yl)-2-cyanoacetyl]amino]acetic acid is N#CC(C(=O)NCC(=O)O)c1nc2cc(Br)c(F)cc2s1.
What is the InChIKey of 2-[[2-(5-bromo-6-fluoro-1,3-benzothiazol-2-yl)-2-cyanoacetyl]amino]acetic acid?
The InChIKey is KCSGXQRVIPZZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrFN3O3S/c13-6-1-8-9(2-7(6)14)21-12(17-8)5(3-15)11(20)16-4-10(18)19/h1-2,5H,4H2,(H,16,20)(H,18,19).
What are the key properties of 2-[[2-(5-bromo-6-fluoro-1,3-benzothiazol-2-yl)-2-cyanoacetyl]amino]acetic acid?
2-[[2-(5-bromo-6-fluoro-1,3-benzothiazol-2-yl)-2-cyanoacetyl]amino]acetic acid has a molecular weight of 372.18 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(5-bromo-6-fluoro-1,3-benzothiazol-2-yl)-2-cyanoacetyl]amino]acetic acid is sourced from PubChem (CID 138609425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).