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

C18H13N3O2S — CID 67059771

IUPAC2-[(3-phenylindazol-1-yl)methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(Cn2nc(-c3ccccc3)c3ccccc32)n1
InChIInChI=1S/C18H13N3O2S/c22-18(23)14-11-24-16(19-14)10-21-15-9-5-4-8-13(15)17(20-21)12-6-2-1-3-7-12/h1-9,11H,10H2,(H,22,23)
InChIKeyORCKMUVUDQUFRL-UHFFFAOYSA-N
MW335.39 g/mol
LogP3.91
Rot. Bonds4

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

2-[(3-phenylindazol-1-yl)methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 67059771) has the molecular formula C18H13N3O2S and a molecular weight of 335.39 g/mol. Its IUPAC name is 2-[(3-phenylindazol-1-yl)methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(3-phenylindazol-1-yl)methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID67059771
Molecular FormulaC18H13N3O2S
Molecular Weight335.39 g/mol
Exact Mass335.07
IUPAC Name2-[(3-phenylindazol-1-yl)methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(Cn2nc(-c3ccccc3)c3ccccc32)n1
InChIInChI=1S/C18H13N3O2S/c22-18(23)14-11-24-16(19-14)10-21-15-9-5-4-8-13(15)17(20-21)12-6-2-1-3-7-12/h1-9,11H,10H2,(H,22,23)
InChIKeyORCKMUVUDQUFRL-UHFFFAOYSA-N
XLogP3.91
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 53.91
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)methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(3-phenylindazol-1-yl)methyl]-1,3-thiazole-4-carboxylic acid (CID 67059771) is 2-[(3-phenylindazol-1-yl)methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(3-phenylindazol-1-yl)methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(3-phenylindazol-1-yl)methyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(Cn2nc(-c3ccccc3)c3ccccc32)n1.
What is the InChIKey of 2-[(3-phenylindazol-1-yl)methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is ORCKMUVUDQUFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O2S/c22-18(23)14-11-24-16(19-14)10-21-15-9-5-4-8-13(15)17(20-21)12-6-2-1-3-7-12/h1-9,11H,10H2,(H,22,23).
What are the key properties of 2-[(3-phenylindazol-1-yl)methyl]-1,3-thiazole-4-carboxylic acid?
2-[(3-phenylindazol-1-yl)methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 335.39 g/mol, XLogP of 3.91, 4 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)methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 67059771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).