2-(3,6-diphenylindazol-1-yl)-1,3-thiazole-4-carboxylic acid

C23H15N3O2S — CID 59179873

IUPAC2-(3,6-diphenylindazol-1-yl)-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(-n2nc(-c3ccccc3)c3ccc(-c4ccccc4)cc32)n1
InChIInChI=1S/C23H15N3O2S/c27-22(28)19-14-29-23(24-19)26-20-13-17(15-7-3-1-4-8-15)11-12-18(20)21(25-26)16-9-5-2-6-10-16/h1-14H,(H,27,28)
InChIKeyNBTNNIFZJHACLV-UHFFFAOYSA-N
MW397.46 g/mol
LogP5.51
Rot. Bonds4

About 2-(3,6-diphenylindazol-1-yl)-1,3-thiazole-4-carboxylic acid

2-(3,6-diphenylindazol-1-yl)-1,3-thiazole-4-carboxylic acid (PubChem CID 59179873) has the molecular formula C23H15N3O2S and a molecular weight of 397.46 g/mol. Its IUPAC name is 2-(3,6-diphenylindazol-1-yl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(3,6-diphenylindazol-1-yl)-1,3-thiazole-4-carboxylic acid
PubChem CID59179873
Molecular FormulaC23H15N3O2S
Molecular Weight397.46 g/mol
Exact Mass397.09
IUPAC Name2-(3,6-diphenylindazol-1-yl)-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(-n2nc(-c3ccccc3)c3ccc(-c4ccccc4)cc32)n1
InChIInChI=1S/C23H15N3O2S/c27-22(28)19-14-29-23(24-19)26-20-13-17(15-7-3-1-4-8-15)11-12-18(20)21(25-26)16-9-5-2-6-10-16/h1-14H,(H,27,28)
InChIKeyNBTNNIFZJHACLV-UHFFFAOYSA-N
XLogP5.51
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.46
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,6-diphenylindazol-1-yl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(3,6-diphenylindazol-1-yl)-1,3-thiazole-4-carboxylic acid (CID 59179873) is 2-(3,6-diphenylindazol-1-yl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(3,6-diphenylindazol-1-yl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(3,6-diphenylindazol-1-yl)-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(-n2nc(-c3ccccc3)c3ccc(-c4ccccc4)cc32)n1.
What is the InChIKey of 2-(3,6-diphenylindazol-1-yl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is NBTNNIFZJHACLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15N3O2S/c27-22(28)19-14-29-23(24-19)26-20-13-17(15-7-3-1-4-8-15)11-12-18(20)21(25-26)16-9-5-2-6-10-16/h1-14H,(H,27,28).
What are the key properties of 2-(3,6-diphenylindazol-1-yl)-1,3-thiazole-4-carboxylic acid?
2-(3,6-diphenylindazol-1-yl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 397.46 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-diphenylindazol-1-yl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 59179873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).