2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,3-thiazole-5-carboxylic acid

C13H11NO4S — CID 2821679

IUPAC2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(C2COc3ccccc3O2)sc1C(=O)O
InChIInChI=1S/C13H11NO4S/c1-7-11(13(15)16)19-12(14-7)10-6-17-8-4-2-3-5-9(8)18-10/h2-5,10H,6H2,1H3,(H,15,16)
InChIKeyYZKRTPGIMBIDMW-UHFFFAOYSA-N
MW277.30 g/mol
LogP2.66
Rot. Bonds2

About 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,3-thiazole-5-carboxylic acid

2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 2821679) has the molecular formula C13H11NO4S and a molecular weight of 277.30 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID2821679
Molecular FormulaC13H11NO4S
Molecular Weight277.30 g/mol
Exact Mass277.04
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(C2COc3ccccc3O2)sc1C(=O)O
InChIInChI=1S/C13H11NO4S/c1-7-11(13(15)16)19-12(14-7)10-6-17-8-4-2-3-5-9(8)18-10/h2-5,10H,6H2,1H3,(H,15,16)
InChIKeyYZKRTPGIMBIDMW-UHFFFAOYSA-N
XLogP2.66
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,3-thiazole-5-carboxylic acid (CID 2821679) is 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(C2COc3ccccc3O2)sc1C(=O)O.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is YZKRTPGIMBIDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO4S/c1-7-11(13(15)16)19-12(14-7)10-6-17-8-4-2-3-5-9(8)18-10/h2-5,10H,6H2,1H3,(H,15,16).
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,3-thiazole-5-carboxylic acid?
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 277.30 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 2821679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).