3-[5-(1,3-benzothiazol-2-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide

C20H20N4O3S3 — CID 2545651

IUPAC3-[5-(1,3-benzothiazol-2-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3nc4ccccc4s3)o2)c1
InChIInChI=1S/C20H20N4O3S3/c1-3-24(4-2)30(25,26)15-9-7-8-14(12-15)19-22-23-20(27-19)28-13-18-21-16-10-5-6-11-17(16)29-18/h5-12H,3-4,13H2,1-2H3
InChIKeyFDDVLQUUKHRRFV-UHFFFAOYSA-N
MW460.61 g/mol
LogP4.67
Rot. Bonds8

About 3-[5-(1,3-benzothiazol-2-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide

3-[5-(1,3-benzothiazol-2-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide (PubChem CID 2545651) has the molecular formula C20H20N4O3S3 and a molecular weight of 460.61 g/mol. Its IUPAC name is 3-[5-(1,3-benzothiazol-2-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[5-(1,3-benzothiazol-2-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide
PubChem CID2545651
Molecular FormulaC20H20N4O3S3
Molecular Weight460.61 g/mol
Exact Mass460.07
IUPAC Name3-[5-(1,3-benzothiazol-2-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3nc4ccccc4s3)o2)c1
InChIInChI=1S/C20H20N4O3S3/c1-3-24(4-2)30(25,26)15-9-7-8-14(12-15)19-22-23-20(27-19)28-13-18-21-16-10-5-6-11-17(16)29-18/h5-12H,3-4,13H2,1-2H3
InChIKeyFDDVLQUUKHRRFV-UHFFFAOYSA-N
XLogP4.67
TPSA89.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.61
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(1,3-benzothiazol-2-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 3-[5-(1,3-benzothiazol-2-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide (CID 2545651) is 3-[5-(1,3-benzothiazol-2-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 3-[5-(1,3-benzothiazol-2-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 3-[5-(1,3-benzothiazol-2-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3nc4ccccc4s3)o2)c1.
What is the InChIKey of 3-[5-(1,3-benzothiazol-2-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide?
The InChIKey is FDDVLQUUKHRRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S3/c1-3-24(4-2)30(25,26)15-9-7-8-14(12-15)19-22-23-20(27-19)28-13-18-21-16-10-5-6-11-17(16)29-18/h5-12H,3-4,13H2,1-2H3.
What are the key properties of 3-[5-(1,3-benzothiazol-2-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide?
3-[5-(1,3-benzothiazol-2-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide has a molecular weight of 460.61 g/mol, XLogP of 4.67, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1,3-benzothiazol-2-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 2545651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).