2-(3-phenylindazol-1-yl)-1,3-thiazole-4-carboxylic acid

C17H11N3O2S — CID 46220500

IUPAC2-(3-phenylindazol-1-yl)-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(-n2nc(-c3ccccc3)c3ccccc32)n1
InChIInChI=1S/C17H11N3O2S/c21-16(22)13-10-23-17(18-13)20-14-9-5-4-8-12(14)15(19-20)11-6-2-1-3-7-11/h1-10H,(H,21,22)
InChIKeyBBPQFNXNWBDJGB-UHFFFAOYSA-N
MW321.36 g/mol
LogP3.85
Rot. Bonds3

About 2-(3-phenylindazol-1-yl)-1,3-thiazole-4-carboxylic acid

2-(3-phenylindazol-1-yl)-1,3-thiazole-4-carboxylic acid (PubChem CID 46220500) has the molecular formula C17H11N3O2S and a molecular weight of 321.36 g/mol. Its IUPAC name is 2-(3-phenylindazol-1-yl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(3-phenylindazol-1-yl)-1,3-thiazole-4-carboxylic acid
PubChem CID46220500
Molecular FormulaC17H11N3O2S
Molecular Weight321.36 g/mol
Exact Mass321.06
IUPAC Name2-(3-phenylindazol-1-yl)-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(-n2nc(-c3ccccc3)c3ccccc32)n1
InChIInChI=1S/C17H11N3O2S/c21-16(22)13-10-23-17(18-13)20-14-9-5-4-8-12(14)15(19-20)11-6-2-1-3-7-11/h1-10H,(H,21,22)
InChIKeyBBPQFNXNWBDJGB-UHFFFAOYSA-N
XLogP3.85
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-phenylindazol-1-yl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(3-phenylindazol-1-yl)-1,3-thiazole-4-carboxylic acid (CID 46220500) is 2-(3-phenylindazol-1-yl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(3-phenylindazol-1-yl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(3-phenylindazol-1-yl)-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(-n2nc(-c3ccccc3)c3ccccc32)n1.
What is the InChIKey of 2-(3-phenylindazol-1-yl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is BBPQFNXNWBDJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O2S/c21-16(22)13-10-23-17(18-13)20-14-9-5-4-8-12(14)15(19-20)11-6-2-1-3-7-11/h1-10H,(H,21,22).
What are the key properties of 2-(3-phenylindazol-1-yl)-1,3-thiazole-4-carboxylic acid?
2-(3-phenylindazol-1-yl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 321.36 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenylindazol-1-yl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 46220500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).