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

C20H17ClFNO3S — CID 118533549

IUPAC3-[5-(2-chloro-5-fluorophenyl)-2-methoxyphenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
SMILESCOc1ccc(-c2cc(F)ccc2Cl)cc1C(CC(=O)O)c1ncc(C)s1
InChIInChI=1S/C20H17ClFNO3S/c1-11-10-23-20(27-11)16(9-19(24)25)15-7-12(3-6-18(15)26-2)14-8-13(22)4-5-17(14)21/h3-8,10,16H,9H2,1-2H3,(H,24,25)
InChIKeyPBVRBDARSSOVRE-UHFFFAOYSA-N
MW405.88 g/mol
LogP5.53
Rot. Bonds6

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

3-[5-(2-chloro-5-fluorophenyl)-2-methoxyphenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid (PubChem CID 118533549) has the molecular formula C20H17ClFNO3S and a molecular weight of 405.88 g/mol. Its IUPAC name is 3-[5-(2-chloro-5-fluorophenyl)-2-methoxyphenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-[5-(2-chloro-5-fluorophenyl)-2-methoxyphenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
PubChem CID118533549
Molecular FormulaC20H17ClFNO3S
Molecular Weight405.88 g/mol
Exact Mass405.06
IUPAC Name3-[5-(2-chloro-5-fluorophenyl)-2-methoxyphenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
SMILESCOc1ccc(-c2cc(F)ccc2Cl)cc1C(CC(=O)O)c1ncc(C)s1
InChIInChI=1S/C20H17ClFNO3S/c1-11-10-23-20(27-11)16(9-19(24)25)15-7-12(3-6-18(15)26-2)14-8-13(22)4-5-17(14)21/h3-8,10,16H,9H2,1-2H3,(H,24,25)
InChIKeyPBVRBDARSSOVRE-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-[5-(2-chloro-5-fluorophenyl)-2-methoxyphenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid?
The IUPAC name of 3-[5-(2-chloro-5-fluorophenyl)-2-methoxyphenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid (CID 118533549) is 3-[5-(2-chloro-5-fluorophenyl)-2-methoxyphenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid.
What is the SMILES notation for 3-[5-(2-chloro-5-fluorophenyl)-2-methoxyphenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid?
The canonical SMILES for 3-[5-(2-chloro-5-fluorophenyl)-2-methoxyphenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid is COc1ccc(-c2cc(F)ccc2Cl)cc1C(CC(=O)O)c1ncc(C)s1.
What is the InChIKey of 3-[5-(2-chloro-5-fluorophenyl)-2-methoxyphenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid?
The InChIKey is PBVRBDARSSOVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFNO3S/c1-11-10-23-20(27-11)16(9-19(24)25)15-7-12(3-6-18(15)26-2)14-8-13(22)4-5-17(14)21/h3-8,10,16H,9H2,1-2H3,(H,24,25).
What are the key properties of 3-[5-(2-chloro-5-fluorophenyl)-2-methoxyphenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid?
3-[5-(2-chloro-5-fluorophenyl)-2-methoxyphenyl]-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-[5-(2-chloro-5-fluorophenyl)-2-methoxyphenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid is sourced from PubChem (CID 118533549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).