N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)benzenesulfonamide

C20H14N4O3S3 — CID 45272235

About N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)benzenesulfonamide

N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)benzenesulfonamide (PubChem CID 45272235) has the molecular formula C20H14N4O3S3 and a molecular weight of 454.56 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)benzenesulfonamide
• PubChem CID: 45272235
• Molecular Formula: C20H14N4O3S3
• Molecular Weight: 454.56 g/mol
• Exact Mass: 454.02
• IUPAC Name: N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)benzenesulfonamide
• SMILES: Cc1nnc(-c2cccc(S(=O)(=O)Nc3sccc3-c3nc4ccccc4s3)c2)o1
• InChI: InChI=1S/C20H14N4O3S3/c1-12-22-23-18(27-12)13-5-4-6-14(11-13)30(25,26)24-20-15(9-10-28-20)19-21-16-7-2-3-8-17(16)29-19/h2-11,24H,1H3
• InChIKey: MDUZGDMSORNVBL-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 97.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.56
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)benzenesulfonamide?

The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)benzenesulfonamide (CID 45272235) is N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)benzenesulfonamide.

What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)benzenesulfonamide?

The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)benzenesulfonamide is Cc1nnc(-c2cccc(S(=O)(=O)Nc3sccc3-c3nc4ccccc4s3)c2)o1.

What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)benzenesulfonamide?

The InChIKey is MDUZGDMSORNVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O3S3/c1-12-22-23-18(27-12)13-5-4-6-14(11-13)30(25,26)24-20-15(9-10-28-20)19-21-16-7-2-3-8-17(16)29-19/h2-11,24H,1H3.

What are the key properties of N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)benzenesulfonamide?

N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)benzenesulfonamide has a molecular weight of 454.56 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 45272235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).