S-[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl] benzenecarbothioate

C17H9ClN2O2S2 — CID 56969764

IUPACS-[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl] benzenecarbothioate
SMILESO=C(Sc1nnc(-c2sc3ccccc3c2Cl)o1)c1ccccc1
InChIInChI=1S/C17H9ClN2O2S2/c18-13-11-8-4-5-9-12(11)23-14(13)15-19-20-17(22-15)24-16(21)10-6-2-1-3-7-10/h1-9H
InChIKeyKNGIOCJVCVPUQM-UHFFFAOYSA-N
MW372.86 g/mol
LogP5.54
Rot. Bonds3

About S-[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl] benzenecarbothioate

S-[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl] benzenecarbothioate (PubChem CID 56969764) has the molecular formula C17H9ClN2O2S2 and a molecular weight of 372.86 g/mol. Its IUPAC name is S-[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl] benzenecarbothioate.

Molecular Properties

Compound NameS-[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl] benzenecarbothioate
PubChem CID56969764
Molecular FormulaC17H9ClN2O2S2
Molecular Weight372.86 g/mol
Exact Mass371.98
IUPAC NameS-[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl] benzenecarbothioate
SMILESO=C(Sc1nnc(-c2sc3ccccc3c2Cl)o1)c1ccccc1
InChIInChI=1S/C17H9ClN2O2S2/c18-13-11-8-4-5-9-12(11)23-14(13)15-19-20-17(22-15)24-16(21)10-6-2-1-3-7-10/h1-9H
InChIKeyKNGIOCJVCVPUQM-UHFFFAOYSA-N
XLogP5.54
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.86
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl] benzenecarbothioate with MolForge

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Related Compounds

N-carbamoyl-2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 2645127
2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
CID 7875896
(2S)-1-(4-bromophenyl)-2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 2403822
2-(3-chloro-1-benzothiophen-2-yl)-5-(2-methylsulfanylethylsulfanyl)-1,3,4-oxadiazole
CID 7875900
2-(3-chloro-1-benzothiophen-2-yl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 3593449
(2S)-2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclopropylpropanamide
CID 7875883
S-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl) benzenecarbothioate
CID 11403334
2-(3-chloro-1-benzothiophen-2-yl)-5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazole
CID 7940623
2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone
CID 4213647
N-(4-acetamidophenyl)-2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4591756
2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2514715
2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 4521412

Frequently Asked Questions

What is the IUPAC name of S-[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl] benzenecarbothioate?
The IUPAC name of S-[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl] benzenecarbothioate (CID 56969764) is S-[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl] benzenecarbothioate.
What is the SMILES notation for S-[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl] benzenecarbothioate?
The canonical SMILES for S-[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl] benzenecarbothioate is O=C(Sc1nnc(-c2sc3ccccc3c2Cl)o1)c1ccccc1.
What is the InChIKey of S-[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl] benzenecarbothioate?
The InChIKey is KNGIOCJVCVPUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9ClN2O2S2/c18-13-11-8-4-5-9-12(11)23-14(13)15-19-20-17(22-15)24-16(21)10-6-2-1-3-7-10/h1-9H.
What are the key properties of S-[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl] benzenecarbothioate?
S-[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl] benzenecarbothioate has a molecular weight of 372.86 g/mol, XLogP of 5.54, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl] benzenecarbothioate is sourced from PubChem (CID 56969764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).