2-[2-[(3,4-dimethoxyphenyl)methyl]-4-phenyl-1,3-thiazol-5-yl]acetic acid

C20H19NO4S — CID 46229759

IUPAC2-[2-[(3,4-dimethoxyphenyl)methyl]-4-phenyl-1,3-thiazol-5-yl]acetic acid
SMILESCOc1ccc(Cc2nc(-c3ccccc3)c(CC(=O)O)s2)cc1OC
InChIInChI=1S/C20H19NO4S/c1-24-15-9-8-13(10-16(15)25-2)11-18-21-20(14-6-4-3-5-7-14)17(26-18)12-19(22)23/h3-10H,11-12H2,1-2H3,(H,22,23)
InChIKeyDEZSAVMEIHHGQZ-UHFFFAOYSA-N
MW369.44 g/mol
LogP4.05
Rot. Bonds7

About 2-[2-[(3,4-dimethoxyphenyl)methyl]-4-phenyl-1,3-thiazol-5-yl]acetic acid

2-[2-[(3,4-dimethoxyphenyl)methyl]-4-phenyl-1,3-thiazol-5-yl]acetic acid (PubChem CID 46229759) has the molecular formula C20H19NO4S and a molecular weight of 369.44 g/mol. Its IUPAC name is 2-[2-[(3,4-dimethoxyphenyl)methyl]-4-phenyl-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(3,4-dimethoxyphenyl)methyl]-4-phenyl-1,3-thiazol-5-yl]acetic acid
PubChem CID46229759
Molecular FormulaC20H19NO4S
Molecular Weight369.44 g/mol
Exact Mass369.10
IUPAC Name2-[2-[(3,4-dimethoxyphenyl)methyl]-4-phenyl-1,3-thiazol-5-yl]acetic acid
SMILESCOc1ccc(Cc2nc(-c3ccccc3)c(CC(=O)O)s2)cc1OC
InChIInChI=1S/C20H19NO4S/c1-24-15-9-8-13(10-16(15)25-2)11-18-21-20(14-6-4-3-5-7-14)17(26-18)12-19(22)23/h3-10H,11-12H2,1-2H3,(H,22,23)
InChIKeyDEZSAVMEIHHGQZ-UHFFFAOYSA-N
XLogP4.05
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3,4-dimethoxyphenyl)methyl]-4-phenyl-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[2-[(3,4-dimethoxyphenyl)methyl]-4-phenyl-1,3-thiazol-5-yl]acetic acid (CID 46229759) is 2-[2-[(3,4-dimethoxyphenyl)methyl]-4-phenyl-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[(3,4-dimethoxyphenyl)methyl]-4-phenyl-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-[(3,4-dimethoxyphenyl)methyl]-4-phenyl-1,3-thiazol-5-yl]acetic acid is COc1ccc(Cc2nc(-c3ccccc3)c(CC(=O)O)s2)cc1OC.
What is the InChIKey of 2-[2-[(3,4-dimethoxyphenyl)methyl]-4-phenyl-1,3-thiazol-5-yl]acetic acid?
The InChIKey is DEZSAVMEIHHGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4S/c1-24-15-9-8-13(10-16(15)25-2)11-18-21-20(14-6-4-3-5-7-14)17(26-18)12-19(22)23/h3-10H,11-12H2,1-2H3,(H,22,23).
What are the key properties of 2-[2-[(3,4-dimethoxyphenyl)methyl]-4-phenyl-1,3-thiazol-5-yl]acetic acid?
2-[2-[(3,4-dimethoxyphenyl)methyl]-4-phenyl-1,3-thiazol-5-yl]acetic acid has a molecular weight of 369.44 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3,4-dimethoxyphenyl)methyl]-4-phenyl-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 46229759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).