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

C14H11NO4S — CID 6444954

IUPAC2-[2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(/C=C/c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C14H11NO4S/c16-14(17)6-10-7-20-13(15-10)4-2-9-1-3-11-12(5-9)19-8-18-11/h1-5,7H,6,8H2,(H,16,17)/b4-2+
InChIKeyHPIRCMVGPMRQSP-DUXPYHPUSA-N
MW289.31 g/mol
LogP2.67
Rot. Bonds4

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

2-[2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3-thiazol-4-yl]acetic acid (PubChem CID 6444954) has the molecular formula C14H11NO4S and a molecular weight of 289.31 g/mol. Its IUPAC name is 2-[2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3-thiazol-4-yl]acetic acid
PubChem CID6444954
Molecular FormulaC14H11NO4S
Molecular Weight289.31 g/mol
Exact Mass289.04
IUPAC Name2-[2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(/C=C/c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C14H11NO4S/c16-14(17)6-10-7-20-13(15-10)4-2-9-1-3-11-12(5-9)19-8-18-11/h1-5,7H,6,8H2,(H,16,17)/b4-2+
InChIKeyHPIRCMVGPMRQSP-DUXPYHPUSA-N
XLogP2.67
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3-thiazol-4-yl]acetic acid (CID 6444954) is 2-[2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3-thiazol-4-yl]acetic acid is O=C(O)Cc1csc(/C=C/c2ccc3c(c2)OCO3)n1.
What is the InChIKey of 2-[2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is HPIRCMVGPMRQSP-DUXPYHPUSA-N. The full InChI is InChI=1S/C14H11NO4S/c16-14(17)6-10-7-20-13(15-10)4-2-9-1-3-11-12(5-9)19-8-18-11/h1-5,7H,6,8H2,(H,16,17)/b4-2+.
What are the key properties of 2-[2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3-thiazol-4-yl]acetic acid?
2-[2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 289.31 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 6444954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).