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

C20H17N3O3S2 — CID 145116453

IUPAC2-[3-[(4-aminosulfanylphenyl)methyl]-6-(hydroxymethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESNSc1ccc(Cc2cn(-c3nc(C(=O)O)cs3)c3cc(CO)ccc23)cc1
InChIInChI=1S/C20H17N3O3S2/c21-28-15-4-1-12(2-5-15)7-14-9-23(20-22-17(11-27-20)19(25)26)18-8-13(10-24)3-6-16(14)18/h1-6,8-9,11,24H,7,10,21H2,(H,25,26)
InChIKeyWUJUSFWAAMJYNA-UHFFFAOYSA-N
MW411.51 g/mol
LogP3.83
Rot. Bonds6

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

2-[3-[(4-aminosulfanylphenyl)methyl]-6-(hydroxymethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 145116453) has the molecular formula C20H17N3O3S2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 2-[3-[(4-aminosulfanylphenyl)methyl]-6-(hydroxymethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-[(4-aminosulfanylphenyl)methyl]-6-(hydroxymethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID145116453
Molecular FormulaC20H17N3O3S2
Molecular Weight411.51 g/mol
Exact Mass411.07
IUPAC Name2-[3-[(4-aminosulfanylphenyl)methyl]-6-(hydroxymethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESNSc1ccc(Cc2cn(-c3nc(C(=O)O)cs3)c3cc(CO)ccc23)cc1
InChIInChI=1S/C20H17N3O3S2/c21-28-15-4-1-12(2-5-15)7-14-9-23(20-22-17(11-27-20)19(25)26)18-8-13(10-24)3-6-16(14)18/h1-6,8-9,11,24H,7,10,21H2,(H,25,26)
InChIKeyWUJUSFWAAMJYNA-UHFFFAOYSA-N
XLogP3.83
TPSA101.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3-Phenylindol-1-yl)-1,3-thiazole-4-carboxylic acid
CID 59179932
Sodium 2-[6-methyl-3-(2-methylpropyl)indol-1-yl]-1,3-thiazole-4-carboxylate
CID 44449060
2-(5-fluoro-3-(4-sulfamoylbenzyl)-1H-indol-1-yl)thiazole-4-carboxylic acid
CID 121457747
2-(7-fluoro-3-(4-sulfamoylbenzyl)-1H-indol-1-yl)thiazole-4-carboxylic acid
CID 121461605
2-(3-(4-sulfamoylbenzyl)-6-(trifluoromethyl)-1H-indol-1-yl)thiazole-4-carboxylic acid
CID 121461628
2-(4-(2-fluorobenzyl)-3-(4-sulfamoylbenzyl)-1H-indol-1-yl)thiazole-4-carboxylic acid
CID 121461686
2-(5-(2-fluorobenzyl)-3-(4-sulfamoylbenzyl)-1H-indol-1-yl)thiazole-4-carboxylic acid, NH3
CID 121461828
2-(5-(2-fluorophenyl)-3-(4-sulfamoylbenzyl)-1H-indol-1-yl)thiazole-4-carboxylic acid
CID 121461830
2-(3-(4-sulfamoylbenzyl)-1H-pyrrolo[3,2-c]pyridin-1-yl)thiazole-4-carboxylic acid, NH3
CID 121457736
2-(6-(hydroxymethyl)-3-(4-sulfamoylbenzyl)-1H-indol-1-yl)thiazole-4-carboxylic acid
CID 121461609
2-(3-(4-sulfamoylbenzyl)-1H-indol-1-yl)thiazole-4-carboxylic acid
CID 121461631
2-(6-(morpholinomethyl)-3-(4-sulfamoylbenzyl)-1H-indol-1-yl)thiazole-4-carboxylic acid, NH3
CID 121461798

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-aminosulfanylphenyl)methyl]-6-(hydroxymethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[3-[(4-aminosulfanylphenyl)methyl]-6-(hydroxymethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 145116453) is 2-[3-[(4-aminosulfanylphenyl)methyl]-6-(hydroxymethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[3-[(4-aminosulfanylphenyl)methyl]-6-(hydroxymethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[3-[(4-aminosulfanylphenyl)methyl]-6-(hydroxymethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid is NSc1ccc(Cc2cn(-c3nc(C(=O)O)cs3)c3cc(CO)ccc23)cc1.
What is the InChIKey of 2-[3-[(4-aminosulfanylphenyl)methyl]-6-(hydroxymethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is WUJUSFWAAMJYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3S2/c21-28-15-4-1-12(2-5-15)7-14-9-23(20-22-17(11-27-20)19(25)26)18-8-13(10-24)3-6-16(14)18/h1-6,8-9,11,24H,7,10,21H2,(H,25,26).
What are the key properties of 2-[3-[(4-aminosulfanylphenyl)methyl]-6-(hydroxymethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid?
2-[3-[(4-aminosulfanylphenyl)methyl]-6-(hydroxymethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 411.51 g/mol, XLogP of 3.83, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-aminosulfanylphenyl)methyl]-6-(hydroxymethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 145116453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).