4-benzhydryl-1,3-thiazole-5-carboxylic acid

C17H13NO2S — CID 82225499

IUPAC4-benzhydryl-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1scnc1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H13NO2S/c19-17(20)16-15(18-11-21-16)14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-11,14H,(H,19,20)
InChIKeyZLNIHVCTERKOBY-UHFFFAOYSA-N
MW295.36 g/mol
LogP4.02
Rot. Bonds4

About 4-benzhydryl-1,3-thiazole-5-carboxylic acid

4-benzhydryl-1,3-thiazole-5-carboxylic acid (PubChem CID 82225499) has the molecular formula C17H13NO2S and a molecular weight of 295.36 g/mol. Its IUPAC name is 4-benzhydryl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-benzhydryl-1,3-thiazole-5-carboxylic acid
PubChem CID82225499
Molecular FormulaC17H13NO2S
Molecular Weight295.36 g/mol
Exact Mass295.07
IUPAC Name4-benzhydryl-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1scnc1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H13NO2S/c19-17(20)16-15(18-11-21-16)14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-11,14H,(H,19,20)
InChIKeyZLNIHVCTERKOBY-UHFFFAOYSA-N
XLogP4.02
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 13015604
4-benzhydryl-1,3-thiazol-5-amine
CID 107292918
5-(1-phenylethyl)-1,3-thiazole-4-carboxylic acid
CID 102547306
2-benzhydrylpyridin-3-ol
CID 125491889
4-[(2-methylphenyl)methyl]-1,3-thiazole-5-carboxylic acid
CID 82475569
4-(5-chlorothiophen-2-yl)-1,3-thiazole-5-carboxylic acid
CID 82130600
3-benzhydrylpyridine-2-carboxylic acid
CID 22748745
4-(bromomethyl)-1,3-thiazole-5-carboxylic acid
CID 19885539
N-(4-propan-2-yl-1,3-thiazol-5-yl)benzamide
CID 23548812
2-benzhydryl-1H-imidazole-5-carboxylic acid
CID 62252830
5-benzhydrylthiophene-2-carboxylic acid
CID 59775040
(2-benzhydryl-3-pyridinyl) acetate
CID 125491786

Frequently Asked Questions

What is the IUPAC name of 4-benzhydryl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-benzhydryl-1,3-thiazole-5-carboxylic acid (CID 82225499) is 4-benzhydryl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-benzhydryl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-benzhydryl-1,3-thiazole-5-carboxylic acid is O=C(O)c1scnc1C(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-benzhydryl-1,3-thiazole-5-carboxylic acid?
The InChIKey is ZLNIHVCTERKOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO2S/c19-17(20)16-15(18-11-21-16)14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-11,14H,(H,19,20).
What are the key properties of 4-benzhydryl-1,3-thiazole-5-carboxylic acid?
4-benzhydryl-1,3-thiazole-5-carboxylic acid has a molecular weight of 295.36 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzhydryl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 82225499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).