ethane;2-methyl-4-[(4-phenylphenyl)methyl]-1,3-thiazole-5-carboxylic acid

C20H21NO2S — CID 143933503

IUPACethane;2-methyl-4-[(4-phenylphenyl)methyl]-1,3-thiazole-5-carboxylic acid
SMILESCC.Cc1nc(Cc2ccc(-c3ccccc3)cc2)c(C(=O)O)s1
InChIInChI=1S/C18H15NO2S.C2H6/c1-12-19-16(17(22-12)18(20)21)11-13-7-9-15(10-8-13)14-5-3-2-4-6-14;1-2/h2-10H,11H2,1H3,(H,20,21);1-2H3
InChIKeyJLAVMDBUIXJOAL-UHFFFAOYSA-N
MW339.46 g/mol
LogP5.43
Rot. Bonds4

About ethane;2-methyl-4-[(4-phenylphenyl)methyl]-1,3-thiazole-5-carboxylic acid

ethane;2-methyl-4-[(4-phenylphenyl)methyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 143933503) has the molecular formula C20H21NO2S and a molecular weight of 339.46 g/mol. Its IUPAC name is ethane;2-methyl-4-[(4-phenylphenyl)methyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Nameethane;2-methyl-4-[(4-phenylphenyl)methyl]-1,3-thiazole-5-carboxylic acid
PubChem CID143933503
Molecular FormulaC20H21NO2S
Molecular Weight339.46 g/mol
Exact Mass339.13
IUPAC Nameethane;2-methyl-4-[(4-phenylphenyl)methyl]-1,3-thiazole-5-carboxylic acid
SMILESCC.Cc1nc(Cc2ccc(-c3ccccc3)cc2)c(C(=O)O)s1
InChIInChI=1S/C18H15NO2S.C2H6/c1-12-19-16(17(22-12)18(20)21)11-13-7-9-15(10-8-13)14-5-3-2-4-6-14;1-2/h2-10H,11H2,1H3,(H,20,21);1-2H3
InChIKeyJLAVMDBUIXJOAL-UHFFFAOYSA-N
XLogP5.43
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.46
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;2-methyl-4-(2-phenylethyl)-1,3-thiazole-5-carboxylic acid
CID 143933440
4-[(4-butoxyphenyl)methyl]-2-methyl-1,3-thiazole-5-carboxylic acid;ethane
CID 143933460
2-methyl-4-(4-phenylphenyl)-1,3-thiazole-5-carboxylic acid
CID 95495373
4-[(3-methoxyphenyl)methyl]-2-methyl-1,3-thiazole-5-carboxylic acid
CID 82485941
2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxylic acid
CID 149120957
ethane;4-(hydroxymethyl)-2-methyl-1,3-thiazole-5-carboxylic acid
CID 143933478
4-benzyl-2-(2-methoxyethyl)-1,3-thiazole-5-carboxylic acid
CID 82226825
4-[(4-methylphenoxy)methyl]-2-phenyl-1,3-thiazole-5-carboxylic acid
CID 82226795
2-methyl-4-[2-(3-methylphenyl)ethyl]-1,3-thiazole-5-carboxylic acid
CID 22003636
2-(4-methylphenyl)-4-(phenoxymethyl)-1,3-thiazole-5-carboxylic acid
CID 82227035
4-[(2-chloro-4-fluorophenyl)methyl]-2-methyl-1,3-thiazole-5-carboxylic acid
CID 70919695
ethyl 4-(bromomethyl)-2-(4-phenylphenyl)-1,3-thiazole-5-carboxylate
CID 143535277

Frequently Asked Questions

What is the IUPAC name of ethane;2-methyl-4-[(4-phenylphenyl)methyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of ethane;2-methyl-4-[(4-phenylphenyl)methyl]-1,3-thiazole-5-carboxylic acid (CID 143933503) is ethane;2-methyl-4-[(4-phenylphenyl)methyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for ethane;2-methyl-4-[(4-phenylphenyl)methyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for ethane;2-methyl-4-[(4-phenylphenyl)methyl]-1,3-thiazole-5-carboxylic acid is CC.Cc1nc(Cc2ccc(-c3ccccc3)cc2)c(C(=O)O)s1.
What is the InChIKey of ethane;2-methyl-4-[(4-phenylphenyl)methyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is JLAVMDBUIXJOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO2S.C2H6/c1-12-19-16(17(22-12)18(20)21)11-13-7-9-15(10-8-13)14-5-3-2-4-6-14;1-2/h2-10H,11H2,1H3,(H,20,21);1-2H3.
What are the key properties of ethane;2-methyl-4-[(4-phenylphenyl)methyl]-1,3-thiazole-5-carboxylic acid?
ethane;2-methyl-4-[(4-phenylphenyl)methyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 339.46 g/mol, XLogP of 5.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyl-4-[(4-phenylphenyl)methyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 143933503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).