2-[methyl-[3-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)propanoyl]amino]acetic acid

C13H11F3N2O3S — CID 21463526

IUPAC2-[methyl-[3-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)propanoyl]amino]acetic acid
SMILESCN(CC(=O)O)C(=O)CCc1nc2c(F)c(F)cc(F)c2s1
InChIInChI=1S/C13H11F3N2O3S/c1-18(5-10(20)21)9(19)3-2-8-17-12-11(16)6(14)4-7(15)13(12)22-8/h4H,2-3,5H2,1H3,(H,20,21)
InChIKeyXOGMYASVWNUFQA-UHFFFAOYSA-N
MW332.30 g/mol
LogP2.19
Rot. Bonds5

About 2-[methyl-[3-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)propanoyl]amino]acetic acid

2-[methyl-[3-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)propanoyl]amino]acetic acid (PubChem CID 21463526) has the molecular formula C13H11F3N2O3S and a molecular weight of 332.30 g/mol. Its IUPAC name is 2-[methyl-[3-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[3-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)propanoyl]amino]acetic acid
PubChem CID21463526
Molecular FormulaC13H11F3N2O3S
Molecular Weight332.30 g/mol
Exact Mass332.04
IUPAC Name2-[methyl-[3-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)propanoyl]amino]acetic acid
SMILESCN(CC(=O)O)C(=O)CCc1nc2c(F)c(F)cc(F)c2s1
InChIInChI=1S/C13H11F3N2O3S/c1-18(5-10(20)21)9(19)3-2-8-17-12-11(16)6(14)4-7(15)13(12)22-8/h4H,2-3,5H2,1H3,(H,20,21)
InChIKeyXOGMYASVWNUFQA-UHFFFAOYSA-N
XLogP2.19
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.30
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[3-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)propanoyl]amino]acetic acid?
The IUPAC name of 2-[methyl-[3-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)propanoyl]amino]acetic acid (CID 21463526) is 2-[methyl-[3-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[3-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)propanoyl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[3-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)propanoyl]amino]acetic acid is CN(CC(=O)O)C(=O)CCc1nc2c(F)c(F)cc(F)c2s1.
What is the InChIKey of 2-[methyl-[3-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)propanoyl]amino]acetic acid?
The InChIKey is XOGMYASVWNUFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O3S/c1-18(5-10(20)21)9(19)3-2-8-17-12-11(16)6(14)4-7(15)13(12)22-8/h4H,2-3,5H2,1H3,(H,20,21).
What are the key properties of 2-[methyl-[3-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)propanoyl]amino]acetic acid?
2-[methyl-[3-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)propanoyl]amino]acetic acid has a molecular weight of 332.30 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[3-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)propanoyl]amino]acetic acid is sourced from PubChem (CID 21463526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).