4-[2-(1,3-benzothiazol-2-yl)ethylsulfamoyl]-1H-pyrrole-2-carboxylic acid

C14H13N3O4S2 — CID 167952980

IUPAC4-[2-(1,3-benzothiazol-2-yl)ethylsulfamoyl]-1H-pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(S(=O)(=O)NCCc2nc3ccccc3s2)c[nH]1
InChIInChI=1S/C14H13N3O4S2/c18-14(19)11-7-9(8-15-11)23(20,21)16-6-5-13-17-10-3-1-2-4-12(10)22-13/h1-4,7-8,15-16H,5-6H2,(H,18,19)
InChIKeyJREISBLSBOAFIE-UHFFFAOYSA-N
MW351.41 g/mol
LogP1.84
Rot. Bonds6

About 4-[2-(1,3-benzothiazol-2-yl)ethylsulfamoyl]-1H-pyrrole-2-carboxylic acid

4-[2-(1,3-benzothiazol-2-yl)ethylsulfamoyl]-1H-pyrrole-2-carboxylic acid (PubChem CID 167952980) has the molecular formula C14H13N3O4S2 and a molecular weight of 351.41 g/mol. Its IUPAC name is 4-[2-(1,3-benzothiazol-2-yl)ethylsulfamoyl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-(1,3-benzothiazol-2-yl)ethylsulfamoyl]-1H-pyrrole-2-carboxylic acid
PubChem CID167952980
Molecular FormulaC14H13N3O4S2
Molecular Weight351.41 g/mol
Exact Mass351.03
IUPAC Name4-[2-(1,3-benzothiazol-2-yl)ethylsulfamoyl]-1H-pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(S(=O)(=O)NCCc2nc3ccccc3s2)c[nH]1
InChIInChI=1S/C14H13N3O4S2/c18-14(19)11-7-9(8-15-11)23(20,21)16-6-5-13-17-10-3-1-2-4-12(10)22-13/h1-4,7-8,15-16H,5-6H2,(H,18,19)
InChIKeyJREISBLSBOAFIE-UHFFFAOYSA-N
XLogP1.84
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(1,3-benzothiazol-2-yl)ethyl]naphthalene-2-sulfonamide
CID 9190734
4-(3-phenylpropylsulfamoyl)-1H-pyrrole-2-carboxylic acid
CID 60913798
N-[2-(1,3-benzothiazol-2-yl)ethyl]-4-propan-2-ylbenzenesulfonamide
CID 78809854
N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-methylpyrazole-4-sulfonamide
CID 71866461
N-[2-(1,3-benzothiazol-2-yl)ethyl]thiophene-2-sulfonamide
CID 9190738
N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(trifluoromethoxy)benzenesulfonamide
CID 78845500
N-(1,3-benzothiazol-2-ylmethyl)-3-[(4-bromophenyl)sulfonylamino]propanamide
CID 31100943
4-[(2-methylphenyl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 16780221
N-[3-(1,3-benzothiazol-2-yl)propyl]-4-(2-cyanoethylsulfamoyl)benzamide
CID 43069920
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide
CID 91768357
4-[3-(1H-1,2,4-triazol-5-yl)propylsulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 64547602
4-(2,2-dimethylpropylsulfamoyl)-1H-pyrrole-2-carboxylic acid
CID 61167038

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-benzothiazol-2-yl)ethylsulfamoyl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-[2-(1,3-benzothiazol-2-yl)ethylsulfamoyl]-1H-pyrrole-2-carboxylic acid (CID 167952980) is 4-[2-(1,3-benzothiazol-2-yl)ethylsulfamoyl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[2-(1,3-benzothiazol-2-yl)ethylsulfamoyl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-[2-(1,3-benzothiazol-2-yl)ethylsulfamoyl]-1H-pyrrole-2-carboxylic acid is O=C(O)c1cc(S(=O)(=O)NCCc2nc3ccccc3s2)c[nH]1.
What is the InChIKey of 4-[2-(1,3-benzothiazol-2-yl)ethylsulfamoyl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is JREISBLSBOAFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4S2/c18-14(19)11-7-9(8-15-11)23(20,21)16-6-5-13-17-10-3-1-2-4-12(10)22-13/h1-4,7-8,15-16H,5-6H2,(H,18,19).
What are the key properties of 4-[2-(1,3-benzothiazol-2-yl)ethylsulfamoyl]-1H-pyrrole-2-carboxylic acid?
4-[2-(1,3-benzothiazol-2-yl)ethylsulfamoyl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 351.41 g/mol, XLogP of 1.84, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-benzothiazol-2-yl)ethylsulfamoyl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 167952980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).