N-(4,5-dihydrothieno[3,2-e][1,3]benzothiazol-2-yl)benzenesulfonamide

C15H12N2O2S3 — CID 11439466

IUPACN-(4,5-dihydrothieno[3,2-e][1,3]benzothiazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1nc2c(s1)CCc1sccc1-2)c1ccccc1
InChIInChI=1S/C15H12N2O2S3/c18-22(19,10-4-2-1-3-5-10)17-15-16-14-11-8-9-20-12(11)6-7-13(14)21-15/h1-5,8-9H,6-7H2,(H,16,17)
InChIKeyBLTIIVURSXLRMW-UHFFFAOYSA-N
MW348.47 g/mol
LogP3.77
Rot. Bonds3

About N-(4,5-dihydrothieno[3,2-e][1,3]benzothiazol-2-yl)benzenesulfonamide

N-(4,5-dihydrothieno[3,2-e][1,3]benzothiazol-2-yl)benzenesulfonamide (PubChem CID 11439466) has the molecular formula C15H12N2O2S3 and a molecular weight of 348.47 g/mol. Its IUPAC name is N-(4,5-dihydrothieno[3,2-e][1,3]benzothiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(4,5-dihydrothieno[3,2-e][1,3]benzothiazol-2-yl)benzenesulfonamide
PubChem CID11439466
Molecular FormulaC15H12N2O2S3
Molecular Weight348.47 g/mol
Exact Mass348.01
IUPAC NameN-(4,5-dihydrothieno[3,2-e][1,3]benzothiazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1nc2c(s1)CCc1sccc1-2)c1ccccc1
InChIInChI=1S/C15H12N2O2S3/c18-22(19,10-4-2-1-3-5-10)17-15-16-14-11-8-9-20-12(11)6-7-13(14)21-15/h1-5,8-9H,6-7H2,(H,16,17)
InChIKeyBLTIIVURSXLRMW-UHFFFAOYSA-N
XLogP3.77
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_F(1)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4,5-dihydrothieno[3,2-e][1,3]benzothiazol-2-yl)benzenesulfonamide?
The IUPAC name of N-(4,5-dihydrothieno[3,2-e][1,3]benzothiazol-2-yl)benzenesulfonamide (CID 11439466) is N-(4,5-dihydrothieno[3,2-e][1,3]benzothiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for N-(4,5-dihydrothieno[3,2-e][1,3]benzothiazol-2-yl)benzenesulfonamide?
The canonical SMILES for N-(4,5-dihydrothieno[3,2-e][1,3]benzothiazol-2-yl)benzenesulfonamide is O=S(=O)(Nc1nc2c(s1)CCc1sccc1-2)c1ccccc1.
What is the InChIKey of N-(4,5-dihydrothieno[3,2-e][1,3]benzothiazol-2-yl)benzenesulfonamide?
The InChIKey is BLTIIVURSXLRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O2S3/c18-22(19,10-4-2-1-3-5-10)17-15-16-14-11-8-9-20-12(11)6-7-13(14)21-15/h1-5,8-9H,6-7H2,(H,16,17).
What are the key properties of N-(4,5-dihydrothieno[3,2-e][1,3]benzothiazol-2-yl)benzenesulfonamide?
N-(4,5-dihydrothieno[3,2-e][1,3]benzothiazol-2-yl)benzenesulfonamide has a molecular weight of 348.47 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dihydrothieno[3,2-e][1,3]benzothiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 11439466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).