2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3-thiazole-4-carboxylic acid

C13H9NO4S — CID 6447741

IUPAC2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(/C=C/c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C13H9NO4S/c15-13(16)9-6-19-12(14-9)4-2-8-1-3-10-11(5-8)18-7-17-10/h1-6H,7H2,(H,15,16)/b4-2+
InChIKeyKPFDXMKVGRYASY-DUXPYHPUSA-N
MW275.29 g/mol
LogP2.74
Rot. Bonds3

About 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3-thiazole-4-carboxylic acid

2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 6447741) has the molecular formula C13H9NO4S and a molecular weight of 275.29 g/mol. Its IUPAC name is 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3-thiazole-4-carboxylic acid
PubChem CID6447741
Molecular FormulaC13H9NO4S
Molecular Weight275.29 g/mol
Exact Mass275.03
IUPAC Name2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(/C=C/c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C13H9NO4S/c15-13(16)9-6-19-12(14-9)4-2-8-1-3-10-11(5-8)18-7-17-10/h1-6H,7H2,(H,15,16)/b4-2+
InChIKeyKPFDXMKVGRYASY-DUXPYHPUSA-N
XLogP2.74
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3-thiazole-4-carboxylic acid (CID 6447741) is 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(/C=C/c2ccc3c(c2)OCO3)n1.
What is the InChIKey of 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is KPFDXMKVGRYASY-DUXPYHPUSA-N. The full InChI is InChI=1S/C13H9NO4S/c15-13(16)9-6-19-12(14-9)4-2-8-1-3-10-11(5-8)18-7-17-10/h1-6H,7H2,(H,15,16)/b4-2+.
What are the key properties of 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3-thiazole-4-carboxylic acid?
2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 275.29 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 6447741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).