1-[2-amino-2-oxo-1-(1,3-thiazol-2-yl)ethyl]-3-(1-benzofuran-2-yl)-4-methoxyindazole-5-carboxylic acid

C22H16N4O5S — CID 69005620

IUPAC1-[2-amino-2-oxo-1-(1,3-thiazol-2-yl)ethyl]-3-(1-benzofuran-2-yl)-4-methoxyindazole-5-carboxylic acid
SMILESCOc1c(C(=O)O)ccc2c1c(-c1cc3ccccc3o1)nn2C(C(N)=O)c1nccs1
InChIInChI=1S/C22H16N4O5S/c1-30-19-12(22(28)29)6-7-13-16(19)17(15-10-11-4-2-3-5-14(11)31-15)25-26(13)18(20(23)27)21-24-8-9-32-21/h2-10,18H,1H3,(H2,23,27)(H,28,29)
InChIKeyQLGIHGBEMJHQSD-UHFFFAOYSA-N
MW448.46 g/mol
LogP3.69
Rot. Bonds6

About 1-[2-amino-2-oxo-1-(1,3-thiazol-2-yl)ethyl]-3-(1-benzofuran-2-yl)-4-methoxyindazole-5-carboxylic acid

1-[2-amino-2-oxo-1-(1,3-thiazol-2-yl)ethyl]-3-(1-benzofuran-2-yl)-4-methoxyindazole-5-carboxylic acid (PubChem CID 69005620) has the molecular formula C22H16N4O5S and a molecular weight of 448.46 g/mol. Its IUPAC name is 1-[2-amino-2-oxo-1-(1,3-thiazol-2-yl)ethyl]-3-(1-benzofuran-2-yl)-4-methoxyindazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[2-amino-2-oxo-1-(1,3-thiazol-2-yl)ethyl]-3-(1-benzofuran-2-yl)-4-methoxyindazole-5-carboxylic acid
PubChem CID69005620
Molecular FormulaC22H16N4O5S
Molecular Weight448.46 g/mol
Exact Mass448.08
IUPAC Name1-[2-amino-2-oxo-1-(1,3-thiazol-2-yl)ethyl]-3-(1-benzofuran-2-yl)-4-methoxyindazole-5-carboxylic acid
SMILESCOc1c(C(=O)O)ccc2c1c(-c1cc3ccccc3o1)nn2C(C(N)=O)c1nccs1
InChIInChI=1S/C22H16N4O5S/c1-30-19-12(22(28)29)6-7-13-16(19)17(15-10-11-4-2-3-5-14(11)31-15)25-26(13)18(20(23)27)21-24-8-9-32-21/h2-10,18H,1H3,(H2,23,27)(H,28,29)
InChIKeyQLGIHGBEMJHQSD-UHFFFAOYSA-N
XLogP3.69
TPSA133.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.46
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-2-oxo-1-(1,3-thiazol-2-yl)ethyl]-3-(1-benzofuran-2-yl)-4-methoxyindazole-5-carboxylic acid?
The IUPAC name of 1-[2-amino-2-oxo-1-(1,3-thiazol-2-yl)ethyl]-3-(1-benzofuran-2-yl)-4-methoxyindazole-5-carboxylic acid (CID 69005620) is 1-[2-amino-2-oxo-1-(1,3-thiazol-2-yl)ethyl]-3-(1-benzofuran-2-yl)-4-methoxyindazole-5-carboxylic acid.
What is the SMILES notation for 1-[2-amino-2-oxo-1-(1,3-thiazol-2-yl)ethyl]-3-(1-benzofuran-2-yl)-4-methoxyindazole-5-carboxylic acid?
The canonical SMILES for 1-[2-amino-2-oxo-1-(1,3-thiazol-2-yl)ethyl]-3-(1-benzofuran-2-yl)-4-methoxyindazole-5-carboxylic acid is COc1c(C(=O)O)ccc2c1c(-c1cc3ccccc3o1)nn2C(C(N)=O)c1nccs1.
What is the InChIKey of 1-[2-amino-2-oxo-1-(1,3-thiazol-2-yl)ethyl]-3-(1-benzofuran-2-yl)-4-methoxyindazole-5-carboxylic acid?
The InChIKey is QLGIHGBEMJHQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O5S/c1-30-19-12(22(28)29)6-7-13-16(19)17(15-10-11-4-2-3-5-14(11)31-15)25-26(13)18(20(23)27)21-24-8-9-32-21/h2-10,18H,1H3,(H2,23,27)(H,28,29).
What are the key properties of 1-[2-amino-2-oxo-1-(1,3-thiazol-2-yl)ethyl]-3-(1-benzofuran-2-yl)-4-methoxyindazole-5-carboxylic acid?
1-[2-amino-2-oxo-1-(1,3-thiazol-2-yl)ethyl]-3-(1-benzofuran-2-yl)-4-methoxyindazole-5-carboxylic acid has a molecular weight of 448.46 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-2-oxo-1-(1,3-thiazol-2-yl)ethyl]-3-(1-benzofuran-2-yl)-4-methoxyindazole-5-carboxylic acid is sourced from PubChem (CID 69005620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).