2-[3-(1,2-benzothiazol-3-ylamino)propylsulfamoyl]benzoic acid

C17H17N3O4S2 — CID 70860658

IUPAC2-[3-(1,2-benzothiazol-3-ylamino)propylsulfamoyl]benzoic acid
SMILESO=C(O)c1ccccc1S(=O)(=O)NCCCNc1nsc2ccccc12
InChIInChI=1S/C17H17N3O4S2/c21-17(22)13-7-2-4-9-15(13)26(23,24)19-11-5-10-18-16-12-6-1-3-8-14(12)25-20-16/h1-4,6-9,19H,5,10-11H2,(H,18,20)(H,21,22)
InChIKeyDLRLMKOUSJBJRY-UHFFFAOYSA-N
MW391.47 g/mol
LogP2.78
Rot. Bonds8

About 2-[3-(1,2-benzothiazol-3-ylamino)propylsulfamoyl]benzoic acid

2-[3-(1,2-benzothiazol-3-ylamino)propylsulfamoyl]benzoic acid (PubChem CID 70860658) has the molecular formula C17H17N3O4S2 and a molecular weight of 391.47 g/mol. Its IUPAC name is 2-[3-(1,2-benzothiazol-3-ylamino)propylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-[3-(1,2-benzothiazol-3-ylamino)propylsulfamoyl]benzoic acid
PubChem CID70860658
Molecular FormulaC17H17N3O4S2
Molecular Weight391.47 g/mol
Exact Mass391.07
IUPAC Name2-[3-(1,2-benzothiazol-3-ylamino)propylsulfamoyl]benzoic acid
SMILESO=C(O)c1ccccc1S(=O)(=O)NCCCNc1nsc2ccccc12
InChIInChI=1S/C17H17N3O4S2/c21-17(22)13-7-2-4-9-15(13)26(23,24)19-11-5-10-18-16-12-6-1-3-8-14(12)25-20-16/h1-4,6-9,19H,5,10-11H2,(H,18,20)(H,21,22)
InChIKeyDLRLMKOUSJBJRY-UHFFFAOYSA-N
XLogP2.78
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,2-benzothiazol-3-ylamino)propylsulfamoyl]benzoic acid?
The IUPAC name of 2-[3-(1,2-benzothiazol-3-ylamino)propylsulfamoyl]benzoic acid (CID 70860658) is 2-[3-(1,2-benzothiazol-3-ylamino)propylsulfamoyl]benzoic acid.
What is the SMILES notation for 2-[3-(1,2-benzothiazol-3-ylamino)propylsulfamoyl]benzoic acid?
The canonical SMILES for 2-[3-(1,2-benzothiazol-3-ylamino)propylsulfamoyl]benzoic acid is O=C(O)c1ccccc1S(=O)(=O)NCCCNc1nsc2ccccc12.
What is the InChIKey of 2-[3-(1,2-benzothiazol-3-ylamino)propylsulfamoyl]benzoic acid?
The InChIKey is DLRLMKOUSJBJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S2/c21-17(22)13-7-2-4-9-15(13)26(23,24)19-11-5-10-18-16-12-6-1-3-8-14(12)25-20-16/h1-4,6-9,19H,5,10-11H2,(H,18,20)(H,21,22).
What are the key properties of 2-[3-(1,2-benzothiazol-3-ylamino)propylsulfamoyl]benzoic acid?
2-[3-(1,2-benzothiazol-3-ylamino)propylsulfamoyl]benzoic acid has a molecular weight of 391.47 g/mol, XLogP of 2.78, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,2-benzothiazol-3-ylamino)propylsulfamoyl]benzoic acid is sourced from PubChem (CID 70860658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).