1-[2-(1,3-benzodioxol-5-ylamino)-4-methyl-1,3-thiazol-5-yl]ethanone

C13H12N2O3S — CID 873024

IUPAC1-[2-(1,3-benzodioxol-5-ylamino)-4-methyl-1,3-thiazol-5-yl]ethanone
SMILESCC(=O)c1sc(Nc2ccc3c(c2)OCO3)nc1C
InChIInChI=1S/C13H12N2O3S/c1-7-12(8(2)16)19-13(14-7)15-9-3-4-10-11(5-9)18-6-17-10/h3-5H,6H2,1-2H3,(H,14,15)
InChIKeyNLYLZZAQCKNVQY-UHFFFAOYSA-N
MW276.32 g/mol
LogP3.13
Rot. Bonds3

About 1-[2-(1,3-benzodioxol-5-ylamino)-4-methyl-1,3-thiazol-5-yl]ethanone

1-[2-(1,3-benzodioxol-5-ylamino)-4-methyl-1,3-thiazol-5-yl]ethanone (PubChem CID 873024) has the molecular formula C13H12N2O3S and a molecular weight of 276.32 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-ylamino)-4-methyl-1,3-thiazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-ylamino)-4-methyl-1,3-thiazol-5-yl]ethanone
PubChem CID873024
Molecular FormulaC13H12N2O3S
Molecular Weight276.32 g/mol
Exact Mass276.06
IUPAC Name1-[2-(1,3-benzodioxol-5-ylamino)-4-methyl-1,3-thiazol-5-yl]ethanone
SMILESCC(=O)c1sc(Nc2ccc3c(c2)OCO3)nc1C
InChIInChI=1S/C13H12N2O3S/c1-7-12(8(2)16)19-13(14-7)15-9-3-4-10-11(5-9)18-6-17-10/h3-5H,6H2,1-2H3,(H,14,15)
InChIKeyNLYLZZAQCKNVQY-UHFFFAOYSA-N
XLogP3.13
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-ylamino)-4-methyl-1,3-thiazol-5-yl]ethanone?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-ylamino)-4-methyl-1,3-thiazol-5-yl]ethanone (CID 873024) is 1-[2-(1,3-benzodioxol-5-ylamino)-4-methyl-1,3-thiazol-5-yl]ethanone.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-ylamino)-4-methyl-1,3-thiazol-5-yl]ethanone?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-ylamino)-4-methyl-1,3-thiazol-5-yl]ethanone is CC(=O)c1sc(Nc2ccc3c(c2)OCO3)nc1C.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-ylamino)-4-methyl-1,3-thiazol-5-yl]ethanone?
The InChIKey is NLYLZZAQCKNVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S/c1-7-12(8(2)16)19-13(14-7)15-9-3-4-10-11(5-9)18-6-17-10/h3-5H,6H2,1-2H3,(H,14,15).
What are the key properties of 1-[2-(1,3-benzodioxol-5-ylamino)-4-methyl-1,3-thiazol-5-yl]ethanone?
1-[2-(1,3-benzodioxol-5-ylamino)-4-methyl-1,3-thiazol-5-yl]ethanone has a molecular weight of 276.32 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-ylamino)-4-methyl-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 873024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).