2-[2-benzhydryl-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]acetic acid

C25H21NO3S — CID 46230282

IUPAC2-[2-benzhydryl-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]acetic acid
SMILESCOc1ccc(-c2nc(C(c3ccccc3)c3ccccc3)sc2CC(=O)O)cc1
InChIInChI=1S/C25H21NO3S/c1-29-20-14-12-19(13-15-20)24-21(16-22(27)28)30-25(26-24)23(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15,23H,16H2,1H3,(H,27,28)
InChIKeyGPPYWAGMOJZIGF-UHFFFAOYSA-N
MW415.51 g/mol
LogP5.63
Rot. Bonds7

About 2-[2-benzhydryl-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]acetic acid

2-[2-benzhydryl-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]acetic acid (PubChem CID 46230282) has the molecular formula C25H21NO3S and a molecular weight of 415.51 g/mol. Its IUPAC name is 2-[2-benzhydryl-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-benzhydryl-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]acetic acid
PubChem CID46230282
Molecular FormulaC25H21NO3S
Molecular Weight415.51 g/mol
Exact Mass415.12
IUPAC Name2-[2-benzhydryl-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]acetic acid
SMILESCOc1ccc(-c2nc(C(c3ccccc3)c3ccccc3)sc2CC(=O)O)cc1
InChIInChI=1S/C25H21NO3S/c1-29-20-14-12-19(13-15-20)24-21(16-22(27)28)30-25(26-24)23(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15,23H,16H2,1H3,(H,27,28)
InChIKeyGPPYWAGMOJZIGF-UHFFFAOYSA-N
XLogP5.63
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.51
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-benzhydryl-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[2-benzhydryl-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]acetic acid (CID 46230282) is 2-[2-benzhydryl-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-benzhydryl-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-benzhydryl-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]acetic acid is COc1ccc(-c2nc(C(c3ccccc3)c3ccccc3)sc2CC(=O)O)cc1.
What is the InChIKey of 2-[2-benzhydryl-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]acetic acid?
The InChIKey is GPPYWAGMOJZIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO3S/c1-29-20-14-12-19(13-15-20)24-21(16-22(27)28)30-25(26-24)23(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15,23H,16H2,1H3,(H,27,28).
What are the key properties of 2-[2-benzhydryl-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]acetic acid?
2-[2-benzhydryl-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]acetic acid has a molecular weight of 415.51 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-benzhydryl-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 46230282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).