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

C42H39Cl2FN2O8S2 — CID 158716714

IUPAC3-[3-chloro-5-(2-fluoro-6-methoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid;3-[3-chloro-5-(2,3,6-trimethoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
SMILESCOc1ccc(OC)c(-c2cc(Cl)cc(C(CC(=O)O)c3ncc(C)s3)c2)c1OC.COc1cccc(F)c1-c1cc(Cl)cc(C(CC(=O)O)c2ncc(C)s2)c1
InChIInChI=1S/C22H22ClNO5S.C20H17ClFNO3S/c1-12-11-24-22(30-12)16(10-19(25)26)13-7-14(9-15(23)8-13)20-17(27-2)5-6-18(28-3)21(20)29-4;1-11-10-23-20(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/h5-9,11,16H,10H2,1-4H3,(H,25,26);3-8,10,15H,9H2,1-2H3,(H,24,25)
InChIKeyIJKBLLCWSHJFHD-UHFFFAOYSA-N
MW853.82 g/mol
LogP10.93
Rot. Bonds14

About 3-[3-chloro-5-(2-fluoro-6-methoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid;3-[3-chloro-5-(2,3,6-trimethoxyphenyl)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;3-[3-chloro-5-(2,3,6-trimethoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid (PubChem CID 158716714) has the molecular formula C42H39Cl2FN2O8S2 and a molecular weight of 853.82 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;3-[3-chloro-5-(2,3,6-trimethoxyphenyl)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;3-[3-chloro-5-(2,3,6-trimethoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
PubChem CID158716714
Molecular FormulaC42H39Cl2FN2O8S2
Molecular Weight853.82 g/mol
Exact Mass852.15
IUPAC Name3-[3-chloro-5-(2-fluoro-6-methoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid;3-[3-chloro-5-(2,3,6-trimethoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
SMILESCOc1ccc(OC)c(-c2cc(Cl)cc(C(CC(=O)O)c3ncc(C)s3)c2)c1OC.COc1cccc(F)c1-c1cc(Cl)cc(C(CC(=O)O)c2ncc(C)s2)c1
InChIInChI=1S/C22H22ClNO5S.C20H17ClFNO3S/c1-12-11-24-22(30-12)16(10-19(25)26)13-7-14(9-15(23)8-13)20-17(27-2)5-6-18(28-3)21(20)29-4;1-11-10-23-20(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/h5-9,11,16H,10H2,1-4H3,(H,25,26);3-8,10,15H,9H2,1-2H3,(H,24,25)
InChIKeyIJKBLLCWSHJFHD-UHFFFAOYSA-N
XLogP10.93
TPSA137.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.82
LogP ≤ 510.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Related Compounds

3-[3-chloro-5-(2,6-dimethoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
CID 86281676
3-[3-chloro-5-(5-fluoro-2-methoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
CID 121225063
3-[3-chloro-5-(4-fluoro-2-methoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
CID 121225074
3-[3-(4-carbamoyl-2-methoxyphenyl)-5-chlorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
CID 121225073
3-[3-chloro-5-[5-(2-cyanopropan-2-yl)-2-methoxyphenyl]phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
CID 129094479
3-[3-chloro-5-[5-(3,3-dimethyl-2-oxobutoxy)-2-methoxyphenyl]phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
CID 129094446
3-[3-(2,5-difluorophenyl)-5-fluorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
CID 118533566
3-[3-fluoro-5-(2-fluorophenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
CID 118533527
3-[5-(2-chloro-5-fluorophenyl)-2-methoxyphenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
CID 118533549
3-[3-(2-fluoro-6-methoxyphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
CID 121225018
3-[3-chloro-5-(2,6-dimethoxy-4-methylphenyl)phenyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid;3-[3-chloro-5-(2,6-dimethoxyphenyl)phenyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid
CID 158048834
3-[3-(2-carbamoylphenyl)-5-fluorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
CID 118533563

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;3-[3-chloro-5-(2,3,6-trimethoxyphenyl)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;3-[3-chloro-5-(2,3,6-trimethoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid (CID 158716714) is 3-[3-chloro-5-(2-fluoro-6-methoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid;3-[3-chloro-5-(2,3,6-trimethoxyphenyl)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;3-[3-chloro-5-(2,3,6-trimethoxyphenyl)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;3-[3-chloro-5-(2,3,6-trimethoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid is COc1ccc(OC)c(-c2cc(Cl)cc(C(CC(=O)O)c3ncc(C)s3)c2)c1OC.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;3-[3-chloro-5-(2,3,6-trimethoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid?
The InChIKey is IJKBLLCWSHJFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO5S.C20H17ClFNO3S/c1-12-11-24-22(30-12)16(10-19(25)26)13-7-14(9-15(23)8-13)20-17(27-2)5-6-18(28-3)21(20)29-4;1-11-10-23-20(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/h5-9,11,16H,10H2,1-4H3,(H,25,26);3-8,10,15H,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-(2,3,6-trimethoxyphenyl)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;3-[3-chloro-5-(2,3,6-trimethoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid has a molecular weight of 853.82 g/mol, XLogP of 10.93, 14 rotatable bonds, 2 hydrogen bond donors, and 10 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;3-[3-chloro-5-(2,3,6-trimethoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid is sourced from PubChem (CID 158716714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).