3-(2-benzhydryl-4-methyl-1,3-thiazol-5-yl)propanoic acid

C20H19NO2S — CID 82161879

IUPAC3-(2-benzhydryl-4-methyl-1,3-thiazol-5-yl)propanoic acid
SMILESCc1nc(C(c2ccccc2)c2ccccc2)sc1CCC(=O)O
InChIInChI=1S/C20H19NO2S/c1-14-17(12-13-18(22)23)24-20(21-14)19(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,19H,12-13H2,1H3,(H,22,23)
InChIKeyODSNIMJOSNFISP-UHFFFAOYSA-N
MW337.44 g/mol
LogP4.65
Rot. Bonds6

About 3-(2-benzhydryl-4-methyl-1,3-thiazol-5-yl)propanoic acid

3-(2-benzhydryl-4-methyl-1,3-thiazol-5-yl)propanoic acid (PubChem CID 82161879) has the molecular formula C20H19NO2S and a molecular weight of 337.44 g/mol. Its IUPAC name is 3-(2-benzhydryl-4-methyl-1,3-thiazol-5-yl)propanoic acid.

Molecular Properties

Compound Name3-(2-benzhydryl-4-methyl-1,3-thiazol-5-yl)propanoic acid
PubChem CID82161879
Molecular FormulaC20H19NO2S
Molecular Weight337.44 g/mol
Exact Mass337.11
IUPAC Name3-(2-benzhydryl-4-methyl-1,3-thiazol-5-yl)propanoic acid
SMILESCc1nc(C(c2ccccc2)c2ccccc2)sc1CCC(=O)O
InChIInChI=1S/C20H19NO2S/c1-14-17(12-13-18(22)23)24-20(21-14)19(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,19H,12-13H2,1H3,(H,22,23)
InChIKeyODSNIMJOSNFISP-UHFFFAOYSA-N
XLogP4.65
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-benzhydryl-4-phenyl-1,3-thiazol-5-yl)acetic acid
CID 46230226
3-(2-benzamido-4-methyl-1,3-thiazol-5-yl)propanoic acid
CID 82058794
3-[4-methyl-2-(2-methylanilino)-1,3-thiazol-5-yl]propanoic acid
CID 82162004
3-[2-(2-chloroanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid
CID 82161959
3-[[5-(2-carboxyethyl)-4-methyl-1,3-thiazol-2-yl]methyl]benzoic acid
CID 82155097
3-[2-[(4-tert-butylphenyl)methyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid
CID 94761129
3-[4-methyl-2-(2-methyl-2,3-dihydroindol-1-yl)-1,3-thiazol-5-yl]propanoic acid
CID 82161972
3-[2-(3,4-dihydro-2H-quinolin-1-yl)-4-methyl-1,3-thiazol-5-yl]propanoic acid
CID 82161957
2-[4-methyl-2-[1-(4-propan-2-ylphenyl)ethyl]-1,3-thiazol-5-yl]acetic acid
CID 84816847
3-[2-(3-acetylanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid
CID 82162009
3-[2-(3-chloro-4-methylanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid
CID 94777032
3-[2-(3,4-dimethylanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid
CID 82161963

Frequently Asked Questions

What is the IUPAC name of 3-(2-benzhydryl-4-methyl-1,3-thiazol-5-yl)propanoic acid?
The IUPAC name of 3-(2-benzhydryl-4-methyl-1,3-thiazol-5-yl)propanoic acid (CID 82161879) is 3-(2-benzhydryl-4-methyl-1,3-thiazol-5-yl)propanoic acid.
What is the SMILES notation for 3-(2-benzhydryl-4-methyl-1,3-thiazol-5-yl)propanoic acid?
The canonical SMILES for 3-(2-benzhydryl-4-methyl-1,3-thiazol-5-yl)propanoic acid is Cc1nc(C(c2ccccc2)c2ccccc2)sc1CCC(=O)O.
What is the InChIKey of 3-(2-benzhydryl-4-methyl-1,3-thiazol-5-yl)propanoic acid?
The InChIKey is ODSNIMJOSNFISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO2S/c1-14-17(12-13-18(22)23)24-20(21-14)19(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,19H,12-13H2,1H3,(H,22,23).
What are the key properties of 3-(2-benzhydryl-4-methyl-1,3-thiazol-5-yl)propanoic acid?
3-(2-benzhydryl-4-methyl-1,3-thiazol-5-yl)propanoic acid has a molecular weight of 337.44 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-benzhydryl-4-methyl-1,3-thiazol-5-yl)propanoic acid is sourced from PubChem (CID 82161879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).