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

C19H15N3O4S2 — CID 121461631

IUPAC2-[3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESNS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)c3ccccc23)cc1
InChIInChI=1S/C19H15N3O4S2/c20-28(25,26)14-7-5-12(6-8-14)9-13-10-22(17-4-2-1-3-15(13)17)19-21-16(11-27-19)18(23)24/h1-8,10-11H,9H2,(H,23,24)(H2,20,25,26)
InChIKeyHVRJJKMXMYNNCA-UHFFFAOYSA-N
MW413.48 g/mol
LogP3.02
Rot. Bonds5

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

2-[3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 121461631) has the molecular formula C19H15N3O4S2 and a molecular weight of 413.48 g/mol. Its IUPAC name is 2-[3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID121461631
Molecular FormulaC19H15N3O4S2
Molecular Weight413.48 g/mol
Exact Mass413.05
IUPAC Name2-[3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESNS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)c3ccccc23)cc1
InChIInChI=1S/C19H15N3O4S2/c20-28(25,26)14-7-5-12(6-8-14)9-13-10-22(17-4-2-1-3-15(13)17)19-21-16(11-27-19)18(23)24/h1-8,10-11H,9H2,(H,23,24)(H2,20,25,26)
InChIKeyHVRJJKMXMYNNCA-UHFFFAOYSA-N
XLogP3.02
TPSA115.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 121461631) is 2-[3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid is NS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)c3ccccc23)cc1.
What is the InChIKey of 2-[3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is HVRJJKMXMYNNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O4S2/c20-28(25,26)14-7-5-12(6-8-14)9-13-10-22(17-4-2-1-3-15(13)17)19-21-16(11-27-19)18(23)24/h1-8,10-11H,9H2,(H,23,24)(H2,20,25,26).
What are the key properties of 2-[3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid?
2-[3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 413.48 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 121461631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).