2-[3-(cyclohexen-1-yl)indazol-1-yl]-1,3-thiazole-4-carboxylic acid

C17H15N3O2S — CID 59179924

IUPAC2-[3-(cyclohexen-1-yl)indazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(-n2nc(C3=CCCCC3)c3ccccc32)n1
InChIInChI=1S/C17H15N3O2S/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/h4-6,8-10H,1-3,7H2,(H,21,22)
InChIKeyNHNVUSSWWHEXGI-UHFFFAOYSA-N
MW325.39 g/mol
LogP4.14
Rot. Bonds3

About 2-[3-(cyclohexen-1-yl)indazol-1-yl]-1,3-thiazole-4-carboxylic acid

2-[3-(cyclohexen-1-yl)indazol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 59179924) has the molecular formula C17H15N3O2S and a molecular weight of 325.39 g/mol. Its IUPAC name is 2-[3-(cyclohexen-1-yl)indazol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-(cyclohexen-1-yl)indazol-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID59179924
Molecular FormulaC17H15N3O2S
Molecular Weight325.39 g/mol
Exact Mass325.09
IUPAC Name2-[3-(cyclohexen-1-yl)indazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(-n2nc(C3=CCCCC3)c3ccccc32)n1
InChIInChI=1S/C17H15N3O2S/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/h4-6,8-10H,1-3,7H2,(H,21,22)
InChIKeyNHNVUSSWWHEXGI-UHFFFAOYSA-N
XLogP4.14
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyclohexen-1-yl)indazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[3-(cyclohexen-1-yl)indazol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 59179924) is 2-[3-(cyclohexen-1-yl)indazol-1-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[3-(cyclohexen-1-yl)indazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[3-(cyclohexen-1-yl)indazol-1-yl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(-n2nc(C3=CCCCC3)c3ccccc32)n1.
What is the InChIKey of 2-[3-(cyclohexen-1-yl)indazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is NHNVUSSWWHEXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2S/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/h4-6,8-10H,1-3,7H2,(H,21,22).
What are the key properties of 2-[3-(cyclohexen-1-yl)indazol-1-yl]-1,3-thiazole-4-carboxylic acid?
2-[3-(cyclohexen-1-yl)indazol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 325.39 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyclohexen-1-yl)indazol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 59179924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).