3-[3-chloro-5-(2-fluoro-6-methoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid

C20H17ClFNO3S — CID 86281810

IUPAC3-[3-chloro-5-(2-fluoro-6-methoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
SMILESCOc1cccc(F)c1-c1cc(Cl)cc(C(CC(=O)O)c2ncc(C)s2)c1
InChIInChI=1S/C20H17ClFNO3S/c1-11-10-23-20(27-11)15(9-18(24)25)12-6-13(8-14(21)7-12)19-16(22)4-3-5-17(19)26-2/h3-8,10,15H,9H2,1-2H3,(H,24,25)
InChIKeyIZRIGZGQJXEOTP-UHFFFAOYSA-N
MW405.88 g/mol
LogP5.53
Rot. Bonds6

About 3-[3-chloro-5-(2-fluoro-6-methoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid

3-[3-chloro-5-(2-fluoro-6-methoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid (PubChem CID 86281810) has the molecular formula C20H17ClFNO3S and a molecular weight of 405.88 g/mol. Its IUPAC name is 3-[3-chloro-5-(2-fluoro-6-methoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-[3-chloro-5-(2-fluoro-6-methoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
PubChem CID86281810
Molecular FormulaC20H17ClFNO3S
Molecular Weight405.88 g/mol
Exact Mass405.06
IUPAC Name3-[3-chloro-5-(2-fluoro-6-methoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
SMILESCOc1cccc(F)c1-c1cc(Cl)cc(C(CC(=O)O)c2ncc(C)s2)c1
InChIInChI=1S/C20H17ClFNO3S/c1-11-10-23-20(27-11)15(9-18(24)25)12-6-13(8-14(21)7-12)19-16(22)4-3-5-17(19)26-2/h3-8,10,15H,9H2,1-2H3,(H,24,25)
InChIKeyIZRIGZGQJXEOTP-UHFFFAOYSA-N
XLogP5.53
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.88
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-5-(2-fluoro-6-methoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid?
The IUPAC name of 3-[3-chloro-5-(2-fluoro-6-methoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid (CID 86281810) is 3-[3-chloro-5-(2-fluoro-6-methoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid.
What is the SMILES notation for 3-[3-chloro-5-(2-fluoro-6-methoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid?
The canonical SMILES for 3-[3-chloro-5-(2-fluoro-6-methoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid is COc1cccc(F)c1-c1cc(Cl)cc(C(CC(=O)O)c2ncc(C)s2)c1.
What is the InChIKey of 3-[3-chloro-5-(2-fluoro-6-methoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid?
The InChIKey is IZRIGZGQJXEOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFNO3S/c1-11-10-23-20(27-11)15(9-18(24)25)12-6-13(8-14(21)7-12)19-16(22)4-3-5-17(19)26-2/h3-8,10,15H,9H2,1-2H3,(H,24,25).
What are the key properties of 3-[3-chloro-5-(2-fluoro-6-methoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid?
3-[3-chloro-5-(2-fluoro-6-methoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid has a molecular weight of 405.88 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-5-(2-fluoro-6-methoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid is sourced from PubChem (CID 86281810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).