4-[3-[5-(1,3-benzothiazol-2-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]phenyl]sulfonylmorpholine

C20H18N4O4S3 — CID 2401066

IUPAC4-[3-[5-(1,3-benzothiazol-2-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]phenyl]sulfonylmorpholine
SMILESO=S(=O)(c1cccc(-c2nnc(SCc3nc4ccccc4s3)o2)c1)N1CCOCC1
InChIInChI=1S/C20H18N4O4S3/c25-31(26,24-8-10-27-11-9-24)15-5-3-4-14(12-15)19-22-23-20(28-19)29-13-18-21-16-6-1-2-7-17(16)30-18/h1-7,12H,8-11,13H2
InChIKeyBQZCNJMTCXNFLV-UHFFFAOYSA-N
MW474.59 g/mol
LogP3.66
Rot. Bonds6

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

4-[3-[5-(1,3-benzothiazol-2-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]phenyl]sulfonylmorpholine (PubChem CID 2401066) has the molecular formula C20H18N4O4S3 and a molecular weight of 474.59 g/mol. Its IUPAC name is 4-[3-[5-(1,3-benzothiazol-2-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]phenyl]sulfonylmorpholine.

Molecular Properties

Compound Name4-[3-[5-(1,3-benzothiazol-2-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]phenyl]sulfonylmorpholine
PubChem CID2401066
Molecular FormulaC20H18N4O4S3
Molecular Weight474.59 g/mol
Exact Mass474.05
IUPAC Name4-[3-[5-(1,3-benzothiazol-2-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]phenyl]sulfonylmorpholine
SMILESO=S(=O)(c1cccc(-c2nnc(SCc3nc4ccccc4s3)o2)c1)N1CCOCC1
InChIInChI=1S/C20H18N4O4S3/c25-31(26,24-8-10-27-11-9-24)15-5-3-4-14(12-15)19-22-23-20(28-19)29-13-18-21-16-6-1-2-7-17(16)30-18/h1-7,12H,8-11,13H2
InChIKeyBQZCNJMTCXNFLV-UHFFFAOYSA-N
XLogP3.66
TPSA98.42 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-[3-[5-(1,3-benzothiazol-2-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]phenyl]sulfonylmorpholine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-(1,3-benzothiazol-2-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]phenyl]sulfonylmorpholine?
The IUPAC name of 4-[3-[5-(1,3-benzothiazol-2-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]phenyl]sulfonylmorpholine (CID 2401066) is 4-[3-[5-(1,3-benzothiazol-2-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]phenyl]sulfonylmorpholine.
What is the SMILES notation for 4-[3-[5-(1,3-benzothiazol-2-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]phenyl]sulfonylmorpholine?
The canonical SMILES for 4-[3-[5-(1,3-benzothiazol-2-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]phenyl]sulfonylmorpholine is O=S(=O)(c1cccc(-c2nnc(SCc3nc4ccccc4s3)o2)c1)N1CCOCC1.
What is the InChIKey of 4-[3-[5-(1,3-benzothiazol-2-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]phenyl]sulfonylmorpholine?
The InChIKey is BQZCNJMTCXNFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4S3/c25-31(26,24-8-10-27-11-9-24)15-5-3-4-14(12-15)19-22-23-20(28-19)29-13-18-21-16-6-1-2-7-17(16)30-18/h1-7,12H,8-11,13H2.
What are the key properties of 4-[3-[5-(1,3-benzothiazol-2-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]phenyl]sulfonylmorpholine?
4-[3-[5-(1,3-benzothiazol-2-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]phenyl]sulfonylmorpholine has a molecular weight of 474.59 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[5-(1,3-benzothiazol-2-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]phenyl]sulfonylmorpholine is sourced from PubChem (CID 2401066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).