2-[2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-1,1-dioxo-1,2-benzothiazol-3-one

C19H17N3O4S2 — CID 7794488

IUPAC2-[2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCc1ccc(-c2nnc(SCCN3C(=O)c4ccccc4S3(=O)=O)o2)cc1C
InChIInChI=1S/C19H17N3O4S2/c1-12-7-8-14(11-13(12)2)17-20-21-19(26-17)27-10-9-22-18(23)15-5-3-4-6-16(15)28(22,24)25/h3-8,11H,9-10H2,1-2H3
InChIKeyZKWBKFUOCOKBOO-UHFFFAOYSA-N
MW415.50 g/mol
LogP3.29
Rot. Bonds5

About 2-[2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-1,1-dioxo-1,2-benzothiazol-3-one

2-[2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 7794488) has the molecular formula C19H17N3O4S2 and a molecular weight of 415.50 g/mol. Its IUPAC name is 2-[2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID7794488
Molecular FormulaC19H17N3O4S2
Molecular Weight415.50 g/mol
Exact Mass415.07
IUPAC Name2-[2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCc1ccc(-c2nnc(SCCN3C(=O)c4ccccc4S3(=O)=O)o2)cc1C
InChIInChI=1S/C19H17N3O4S2/c1-12-7-8-14(11-13(12)2)17-20-21-19(26-17)27-10-9-22-18(23)15-5-3-4-6-16(15)28(22,24)25/h3-8,11H,9-10H2,1-2H3
InChIKeyZKWBKFUOCOKBOO-UHFFFAOYSA-N
XLogP3.29
TPSA93.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-1,1-dioxo-1,2-benzothiazol-3-one with MolForge

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Related Compounds

2-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 4783431
2-[2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 4813620
2-[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 7633238
2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 7805622
1,1-dioxo-2-(2-trimethylsilylethyl)-1,2-benzothiazol-3-one
CID 54112946
N-[2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]benzamide
CID 7412445
2-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole
CID 7805688
N-(2,3-dimethylphenyl)-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7412804
2-[2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 5243208
2-[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 8724199
N-butan-2-yl-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4823386
2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]isoindole-1,3-dione
CID 7459288

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-[2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 7794488) is 2-[2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-1,1-dioxo-1,2-benzothiazol-3-one is Cc1ccc(-c2nnc(SCCN3C(=O)c4ccccc4S3(=O)=O)o2)cc1C.
What is the InChIKey of 2-[2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is ZKWBKFUOCOKBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4S2/c1-12-7-8-14(11-13(12)2)17-20-21-19(26-17)27-10-9-22-18(23)15-5-3-4-6-16(15)28(22,24)25/h3-8,11H,9-10H2,1-2H3.
What are the key properties of 2-[2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
2-[2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 415.50 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 7794488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).