2-[5-(morpholine-4-carbonyl)-3-(3-sulfamoylphenyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid

C23H20N4O6S2 — CID 139319152

IUPAC2-[5-(morpholine-4-carbonyl)-3-(3-sulfamoylphenyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESNS(=O)(=O)c1cccc(-c2cn(-c3nc(C(=O)O)cs3)c3ccc(C(=O)N4CCOCC4)cc23)c1
InChIInChI=1S/C23H20N4O6S2/c24-35(31,32)16-3-1-2-14(10-16)18-12-27(23-25-19(13-34-23)22(29)30)20-5-4-15(11-17(18)20)21(28)26-6-8-33-9-7-26/h1-5,10-13H,6-9H2,(H,29,30)(H2,24,31,32)
InChIKeyUENFBEOMYJFFPX-UHFFFAOYSA-N
MW512.57 g/mol
LogP2.57
Rot. Bonds5

About 2-[5-(morpholine-4-carbonyl)-3-(3-sulfamoylphenyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid

2-[5-(morpholine-4-carbonyl)-3-(3-sulfamoylphenyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 139319152) has the molecular formula C23H20N4O6S2 and a molecular weight of 512.57 g/mol. Its IUPAC name is 2-[5-(morpholine-4-carbonyl)-3-(3-sulfamoylphenyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[5-(morpholine-4-carbonyl)-3-(3-sulfamoylphenyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID139319152
Molecular FormulaC23H20N4O6S2
Molecular Weight512.57 g/mol
Exact Mass512.08
IUPAC Name2-[5-(morpholine-4-carbonyl)-3-(3-sulfamoylphenyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESNS(=O)(=O)c1cccc(-c2cn(-c3nc(C(=O)O)cs3)c3ccc(C(=O)N4CCOCC4)cc23)c1
InChIInChI=1S/C23H20N4O6S2/c24-35(31,32)16-3-1-2-14(10-16)18-12-27(23-25-19(13-34-23)22(29)30)20-5-4-15(11-17(18)20)21(28)26-6-8-33-9-7-26/h1-5,10-13H,6-9H2,(H,29,30)(H2,24,31,32)
InChIKeyUENFBEOMYJFFPX-UHFFFAOYSA-N
XLogP2.57
TPSA144.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.57
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(morpholine-4-carbonyl)-3-(3-sulfamoylphenyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[5-(morpholine-4-carbonyl)-3-(3-sulfamoylphenyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 139319152) is 2-[5-(morpholine-4-carbonyl)-3-(3-sulfamoylphenyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[5-(morpholine-4-carbonyl)-3-(3-sulfamoylphenyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[5-(morpholine-4-carbonyl)-3-(3-sulfamoylphenyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid is NS(=O)(=O)c1cccc(-c2cn(-c3nc(C(=O)O)cs3)c3ccc(C(=O)N4CCOCC4)cc23)c1.
What is the InChIKey of 2-[5-(morpholine-4-carbonyl)-3-(3-sulfamoylphenyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is UENFBEOMYJFFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O6S2/c24-35(31,32)16-3-1-2-14(10-16)18-12-27(23-25-19(13-34-23)22(29)30)20-5-4-15(11-17(18)20)21(28)26-6-8-33-9-7-26/h1-5,10-13H,6-9H2,(H,29,30)(H2,24,31,32).
What are the key properties of 2-[5-(morpholine-4-carbonyl)-3-(3-sulfamoylphenyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid?
2-[5-(morpholine-4-carbonyl)-3-(3-sulfamoylphenyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 512.57 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(morpholine-4-carbonyl)-3-(3-sulfamoylphenyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 139319152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).