2-[3-phenyl-6-(propylsulfonylamino)indazol-1-yl]-1,3-thiazole-4-carboxylic acid

C20H18N4O4S2 — CID 59179976

IUPAC2-[3-phenyl-6-(propylsulfonylamino)indazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESCCCS(=O)(=O)Nc1ccc2c(-c3ccccc3)nn(-c3nc(C(=O)O)cs3)c2c1
InChIInChI=1S/C20H18N4O4S2/c1-2-10-30(27,28)23-14-8-9-15-17(11-14)24(20-21-16(12-29-20)19(25)26)22-18(15)13-6-4-3-5-7-13/h3-9,11-12,23H,2,10H2,1H3,(H,25,26)
InChIKeyLWZFSVBNJWWZPH-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.00
Rot. Bonds7

About 2-[3-phenyl-6-(propylsulfonylamino)indazol-1-yl]-1,3-thiazole-4-carboxylic acid

2-[3-phenyl-6-(propylsulfonylamino)indazol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 59179976) has the molecular formula C20H18N4O4S2 and a molecular weight of 442.52 g/mol. Its IUPAC name is 2-[3-phenyl-6-(propylsulfonylamino)indazol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-phenyl-6-(propylsulfonylamino)indazol-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID59179976
Molecular FormulaC20H18N4O4S2
Molecular Weight442.52 g/mol
Exact Mass442.08
IUPAC Name2-[3-phenyl-6-(propylsulfonylamino)indazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESCCCS(=O)(=O)Nc1ccc2c(-c3ccccc3)nn(-c3nc(C(=O)O)cs3)c2c1
InChIInChI=1S/C20H18N4O4S2/c1-2-10-30(27,28)23-14-8-9-15-17(11-14)24(20-21-16(12-29-20)19(25)26)22-18(15)13-6-4-3-5-7-13/h3-9,11-12,23H,2,10H2,1H3,(H,25,26)
InChIKeyLWZFSVBNJWWZPH-UHFFFAOYSA-N
XLogP4.00
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-phenyl-6-(propylsulfonylamino)indazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[3-phenyl-6-(propylsulfonylamino)indazol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 59179976) is 2-[3-phenyl-6-(propylsulfonylamino)indazol-1-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[3-phenyl-6-(propylsulfonylamino)indazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[3-phenyl-6-(propylsulfonylamino)indazol-1-yl]-1,3-thiazole-4-carboxylic acid is CCCS(=O)(=O)Nc1ccc2c(-c3ccccc3)nn(-c3nc(C(=O)O)cs3)c2c1.
What is the InChIKey of 2-[3-phenyl-6-(propylsulfonylamino)indazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is LWZFSVBNJWWZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4S2/c1-2-10-30(27,28)23-14-8-9-15-17(11-14)24(20-21-16(12-29-20)19(25)26)22-18(15)13-6-4-3-5-7-13/h3-9,11-12,23H,2,10H2,1H3,(H,25,26).
What are the key properties of 2-[3-phenyl-6-(propylsulfonylamino)indazol-1-yl]-1,3-thiazole-4-carboxylic acid?
2-[3-phenyl-6-(propylsulfonylamino)indazol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 442.52 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-phenyl-6-(propylsulfonylamino)indazol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 59179976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).