3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid

C20H17NO4S — CID 86302137

IUPAC3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
SMILESO=C(O)CC(c1cccc(-c2ccc3c(c2)OCCO3)c1)c1nccs1
InChIInChI=1S/C20H17NO4S/c22-19(23)12-16(20-21-6-9-26-20)15-3-1-2-13(10-15)14-4-5-17-18(11-14)25-8-7-24-17/h1-6,9-11,16H,7-8,12H2,(H,22,23)
InChIKeyCUHRKYMYZMTULM-UHFFFAOYSA-N
MW367.43 g/mol
LogP4.19
Rot. Bonds5

About 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid

3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid (PubChem CID 86302137) has the molecular formula C20H17NO4S and a molecular weight of 367.43 g/mol. Its IUPAC name is 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
PubChem CID86302137
Molecular FormulaC20H17NO4S
Molecular Weight367.43 g/mol
Exact Mass367.09
IUPAC Name3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
SMILESO=C(O)CC(c1cccc(-c2ccc3c(c2)OCCO3)c1)c1nccs1
InChIInChI=1S/C20H17NO4S/c22-19(23)12-16(20-21-6-9-26-20)15-3-1-2-13(10-15)14-4-5-17-18(11-14)25-8-7-24-17/h1-6,9-11,16H,7-8,12H2,(H,22,23)
InChIKeyCUHRKYMYZMTULM-UHFFFAOYSA-N
XLogP4.19
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid?
The IUPAC name of 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid (CID 86302137) is 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid.
What is the SMILES notation for 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid?
The canonical SMILES for 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid is O=C(O)CC(c1cccc(-c2ccc3c(c2)OCCO3)c1)c1nccs1.
What is the InChIKey of 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid?
The InChIKey is CUHRKYMYZMTULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO4S/c22-19(23)12-16(20-21-6-9-26-20)15-3-1-2-13(10-15)14-4-5-17-18(11-14)25-8-7-24-17/h1-6,9-11,16H,7-8,12H2,(H,22,23).
What are the key properties of 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid?
3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid has a molecular weight of 367.43 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid is sourced from PubChem (CID 86302137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).