2-[2-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-5-yl]acetic acid

C13H12N2O4S — CID 6494197

IUPAC2-[2-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-5-yl]acetic acid
SMILESNc1nc(-c2ccc3c(c2)OCCO3)c(CC(=O)O)s1
InChIInChI=1S/C13H12N2O4S/c14-13-15-12(10(20-13)6-11(16)17)7-1-2-8-9(5-7)19-4-3-18-8/h1-2,5H,3-4,6H2,(H2,14,15)(H,16,17)
InChIKeyUFTYXDMSCKQDED-UHFFFAOYSA-N
MW292.32 g/mol
LogP1.79
Rot. Bonds3

About 2-[2-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-5-yl]acetic acid

2-[2-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-5-yl]acetic acid (PubChem CID 6494197) has the molecular formula C13H12N2O4S and a molecular weight of 292.32 g/mol. Its IUPAC name is 2-[2-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-5-yl]acetic acid
PubChem CID6494197
Molecular FormulaC13H12N2O4S
Molecular Weight292.32 g/mol
Exact Mass292.05
IUPAC Name2-[2-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-5-yl]acetic acid
SMILESNc1nc(-c2ccc3c(c2)OCCO3)c(CC(=O)O)s1
InChIInChI=1S/C13H12N2O4S/c14-13-15-12(10(20-13)6-11(16)17)7-1-2-8-9(5-7)19-4-3-18-8/h1-2,5H,3-4,6H2,(H2,14,15)(H,16,17)
InChIKeyUFTYXDMSCKQDED-UHFFFAOYSA-N
XLogP1.79
TPSA94.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[2-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-5-yl]acetic acid (CID 6494197) is 2-[2-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-5-yl]acetic acid is Nc1nc(-c2ccc3c(c2)OCCO3)c(CC(=O)O)s1.
What is the InChIKey of 2-[2-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-5-yl]acetic acid?
The InChIKey is UFTYXDMSCKQDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4S/c14-13-15-12(10(20-13)6-11(16)17)7-1-2-8-9(5-7)19-4-3-18-8/h1-2,5H,3-4,6H2,(H2,14,15)(H,16,17).
What are the key properties of 2-[2-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-5-yl]acetic acid?
2-[2-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-5-yl]acetic acid has a molecular weight of 292.32 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 6494197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).