3-[3-(2,6-dimethoxyphenyl)-5-fluorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid

C21H20FNO4S — CID 86281675

IUPAC3-[3-(2,6-dimethoxyphenyl)-5-fluorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
SMILESCOc1cccc(OC)c1-c1cc(F)cc(C(CC(=O)O)c2ncc(C)s2)c1
InChIInChI=1S/C21H20FNO4S/c1-12-11-23-21(28-12)16(10-19(24)25)13-7-14(9-15(22)8-13)20-17(26-2)5-4-6-18(20)27-3/h4-9,11,16H,10H2,1-3H3,(H,24,25)
InChIKeyBTTXIJRLJKSCBW-UHFFFAOYSA-N
MW401.46 g/mol
LogP4.88
Rot. Bonds7

About 3-[3-(2,6-dimethoxyphenyl)-5-fluorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid

3-[3-(2,6-dimethoxyphenyl)-5-fluorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid (PubChem CID 86281675) has the molecular formula C21H20FNO4S and a molecular weight of 401.46 g/mol. Its IUPAC name is 3-[3-(2,6-dimethoxyphenyl)-5-fluorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-[3-(2,6-dimethoxyphenyl)-5-fluorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
PubChem CID86281675
Molecular FormulaC21H20FNO4S
Molecular Weight401.46 g/mol
Exact Mass401.11
IUPAC Name3-[3-(2,6-dimethoxyphenyl)-5-fluorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
SMILESCOc1cccc(OC)c1-c1cc(F)cc(C(CC(=O)O)c2ncc(C)s2)c1
InChIInChI=1S/C21H20FNO4S/c1-12-11-23-21(28-12)16(10-19(24)25)13-7-14(9-15(22)8-13)20-17(26-2)5-4-6-18(20)27-3/h4-9,11,16H,10H2,1-3H3,(H,24,25)
InChIKeyBTTXIJRLJKSCBW-UHFFFAOYSA-N
XLogP4.88
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,6-dimethoxyphenyl)-5-fluorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid?
The IUPAC name of 3-[3-(2,6-dimethoxyphenyl)-5-fluorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid (CID 86281675) is 3-[3-(2,6-dimethoxyphenyl)-5-fluorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid.
What is the SMILES notation for 3-[3-(2,6-dimethoxyphenyl)-5-fluorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid?
The canonical SMILES for 3-[3-(2,6-dimethoxyphenyl)-5-fluorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid is COc1cccc(OC)c1-c1cc(F)cc(C(CC(=O)O)c2ncc(C)s2)c1.
What is the InChIKey of 3-[3-(2,6-dimethoxyphenyl)-5-fluorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid?
The InChIKey is BTTXIJRLJKSCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO4S/c1-12-11-23-21(28-12)16(10-19(24)25)13-7-14(9-15(22)8-13)20-17(26-2)5-4-6-18(20)27-3/h4-9,11,16H,10H2,1-3H3,(H,24,25).
What are the key properties of 3-[3-(2,6-dimethoxyphenyl)-5-fluorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid?
3-[3-(2,6-dimethoxyphenyl)-5-fluorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid has a molecular weight of 401.46 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,6-dimethoxyphenyl)-5-fluorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid is sourced from PubChem (CID 86281675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).