2-[6-(hydroxymethyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid

C20H17N3O5S2 — CID 121461609

IUPAC2-[6-(hydroxymethyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESNS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)c3cc(CO)ccc23)cc1
InChIInChI=1S/C20H17N3O5S2/c21-30(27,28)15-4-1-12(2-5-15)7-14-9-23(20-22-17(11-29-20)19(25)26)18-8-13(10-24)3-6-16(14)18/h1-6,8-9,11,24H,7,10H2,(H,25,26)(H2,21,27,28)
InChIKeyXVNSKFANZMLALP-UHFFFAOYSA-N
MW443.51 g/mol
LogP2.52
Rot. Bonds6

About 2-[6-(hydroxymethyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid

2-[6-(hydroxymethyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 121461609) has the molecular formula C20H17N3O5S2 and a molecular weight of 443.51 g/mol. Its IUPAC name is 2-[6-(hydroxymethyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[6-(hydroxymethyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID121461609
Molecular FormulaC20H17N3O5S2
Molecular Weight443.51 g/mol
Exact Mass443.06
IUPAC Name2-[6-(hydroxymethyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESNS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)c3cc(CO)ccc23)cc1
InChIInChI=1S/C20H17N3O5S2/c21-30(27,28)15-4-1-12(2-5-15)7-14-9-23(20-22-17(11-29-20)19(25)26)18-8-13(10-24)3-6-16(14)18/h1-6,8-9,11,24H,7,10H2,(H,25,26)(H2,21,27,28)
InChIKeyXVNSKFANZMLALP-UHFFFAOYSA-N
XLogP2.52
TPSA135.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(hydroxymethyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[6-(hydroxymethyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 121461609) is 2-[6-(hydroxymethyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[6-(hydroxymethyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[6-(hydroxymethyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid is NS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)c3cc(CO)ccc23)cc1.
What is the InChIKey of 2-[6-(hydroxymethyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is XVNSKFANZMLALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O5S2/c21-30(27,28)15-4-1-12(2-5-15)7-14-9-23(20-22-17(11-29-20)19(25)26)18-8-13(10-24)3-6-16(14)18/h1-6,8-9,11,24H,7,10H2,(H,25,26)(H2,21,27,28).
What are the key properties of 2-[6-(hydroxymethyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid?
2-[6-(hydroxymethyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 443.51 g/mol, XLogP of 2.52, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(hydroxymethyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 121461609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).