2-[2-(3,5-dimethoxyphenyl)-1,3-thiazol-5-yl]acetic acid

C13H13NO4S — CID 82369371

IUPAC2-[2-(3,5-dimethoxyphenyl)-1,3-thiazol-5-yl]acetic acid
SMILESCOc1cc(OC)cc(-c2ncc(CC(=O)O)s2)c1
InChIInChI=1S/C13H13NO4S/c1-17-9-3-8(4-10(5-9)18-2)13-14-7-11(19-13)6-12(15)16/h3-5,7H,6H2,1-2H3,(H,15,16)
InChIKeyOTUVCKYRQLNVDI-UHFFFAOYSA-N
MW279.32 g/mol
LogP2.45
Rot. Bonds5

About 2-[2-(3,5-dimethoxyphenyl)-1,3-thiazol-5-yl]acetic acid

2-[2-(3,5-dimethoxyphenyl)-1,3-thiazol-5-yl]acetic acid (PubChem CID 82369371) has the molecular formula C13H13NO4S and a molecular weight of 279.32 g/mol. Its IUPAC name is 2-[2-(3,5-dimethoxyphenyl)-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(3,5-dimethoxyphenyl)-1,3-thiazol-5-yl]acetic acid
PubChem CID82369371
Molecular FormulaC13H13NO4S
Molecular Weight279.32 g/mol
Exact Mass279.06
IUPAC Name2-[2-(3,5-dimethoxyphenyl)-1,3-thiazol-5-yl]acetic acid
SMILESCOc1cc(OC)cc(-c2ncc(CC(=O)O)s2)c1
InChIInChI=1S/C13H13NO4S/c1-17-9-3-8(4-10(5-9)18-2)13-14-7-11(19-13)6-12(15)16/h3-5,7H,6H2,1-2H3,(H,15,16)
InChIKeyOTUVCKYRQLNVDI-UHFFFAOYSA-N
XLogP2.45
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethoxyphenyl)-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[2-(3,5-dimethoxyphenyl)-1,3-thiazol-5-yl]acetic acid (CID 82369371) is 2-[2-(3,5-dimethoxyphenyl)-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-(3,5-dimethoxyphenyl)-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-(3,5-dimethoxyphenyl)-1,3-thiazol-5-yl]acetic acid is COc1cc(OC)cc(-c2ncc(CC(=O)O)s2)c1.
What is the InChIKey of 2-[2-(3,5-dimethoxyphenyl)-1,3-thiazol-5-yl]acetic acid?
The InChIKey is OTUVCKYRQLNVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S/c1-17-9-3-8(4-10(5-9)18-2)13-14-7-11(19-13)6-12(15)16/h3-5,7H,6H2,1-2H3,(H,15,16).
What are the key properties of 2-[2-(3,5-dimethoxyphenyl)-1,3-thiazol-5-yl]acetic acid?
2-[2-(3,5-dimethoxyphenyl)-1,3-thiazol-5-yl]acetic acid has a molecular weight of 279.32 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dimethoxyphenyl)-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 82369371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).