3-[3-(2-methoxy-5-propan-2-ylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid

C22H23NO3S — CID 121224999

IUPAC3-[3-(2-methoxy-5-propan-2-ylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
SMILESCOc1ccc(C(C)C)cc1-c1cccc(C(CC(=O)O)c2nccs2)c1
InChIInChI=1S/C22H23NO3S/c1-14(2)15-7-8-20(26-3)18(12-15)16-5-4-6-17(11-16)19(13-21(24)25)22-23-9-10-27-22/h4-12,14,19H,13H2,1-3H3,(H,24,25)
InChIKeyQNTOXZZJWNSCGL-UHFFFAOYSA-N
MW381.50 g/mol
LogP5.55
Rot. Bonds7

About 3-[3-(2-methoxy-5-propan-2-ylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid

3-[3-(2-methoxy-5-propan-2-ylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid (PubChem CID 121224999) has the molecular formula C22H23NO3S and a molecular weight of 381.50 g/mol. Its IUPAC name is 3-[3-(2-methoxy-5-propan-2-ylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-[3-(2-methoxy-5-propan-2-ylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
PubChem CID121224999
Molecular FormulaC22H23NO3S
Molecular Weight381.50 g/mol
Exact Mass381.14
IUPAC Name3-[3-(2-methoxy-5-propan-2-ylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
SMILESCOc1ccc(C(C)C)cc1-c1cccc(C(CC(=O)O)c2nccs2)c1
InChIInChI=1S/C22H23NO3S/c1-14(2)15-7-8-20(26-3)18(12-15)16-5-4-6-17(11-16)19(13-21(24)25)22-23-9-10-27-22/h4-12,14,19H,13H2,1-3H3,(H,24,25)
InChIKeyQNTOXZZJWNSCGL-UHFFFAOYSA-N
XLogP5.55
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.50
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-methoxy-5-propan-2-ylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid?
The IUPAC name of 3-[3-(2-methoxy-5-propan-2-ylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid (CID 121224999) is 3-[3-(2-methoxy-5-propan-2-ylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid.
What is the SMILES notation for 3-[3-(2-methoxy-5-propan-2-ylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid?
The canonical SMILES for 3-[3-(2-methoxy-5-propan-2-ylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid is COc1ccc(C(C)C)cc1-c1cccc(C(CC(=O)O)c2nccs2)c1.
What is the InChIKey of 3-[3-(2-methoxy-5-propan-2-ylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid?
The InChIKey is QNTOXZZJWNSCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3S/c1-14(2)15-7-8-20(26-3)18(12-15)16-5-4-6-17(11-16)19(13-21(24)25)22-23-9-10-27-22/h4-12,14,19H,13H2,1-3H3,(H,24,25).
What are the key properties of 3-[3-(2-methoxy-5-propan-2-ylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid?
3-[3-(2-methoxy-5-propan-2-ylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid has a molecular weight of 381.50 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-methoxy-5-propan-2-ylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid is sourced from PubChem (CID 121224999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).