2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetic acid

C13H13NO3S — CID 4980640

IUPAC2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetic acid
SMILESCc1ccc(OCc2nc(CC(=O)O)cs2)cc1
InChIInChI=1S/C13H13NO3S/c1-9-2-4-11(5-3-9)17-7-12-14-10(8-18-12)6-13(15)16/h2-5,8H,6-7H2,1H3,(H,15,16)
InChIKeyVVYWQVAACSCOOZ-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.66
Rot. Bonds5

About 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetic acid

2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetic acid (PubChem CID 4980640) has the molecular formula C13H13NO3S and a molecular weight of 263.32 g/mol. Its IUPAC name is 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetic acid
PubChem CID4980640
Molecular FormulaC13H13NO3S
Molecular Weight263.32 g/mol
Exact Mass263.06
IUPAC Name2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetic acid
SMILESCc1ccc(OCc2nc(CC(=O)O)cs2)cc1
InChIInChI=1S/C13H13NO3S/c1-9-2-4-11(5-3-9)17-7-12-14-10(8-18-12)6-13(15)16/h2-5,8H,6-7H2,1H3,(H,15,16)
InChIKeyVVYWQVAACSCOOZ-UHFFFAOYSA-N
XLogP2.66
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetic acid (CID 4980640) is 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetic acid is Cc1ccc(OCc2nc(CC(=O)O)cs2)cc1.
What is the InChIKey of 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is VVYWQVAACSCOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S/c1-9-2-4-11(5-3-9)17-7-12-14-10(8-18-12)6-13(15)16/h2-5,8H,6-7H2,1H3,(H,15,16).
What are the key properties of 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetic acid?
2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 263.32 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 4980640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).