3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-benzothiophene 1,1-dioxide

C15H8ClNO3S2 — CID 2928973

IUPAC3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-benzothiophene 1,1-dioxide
SMILESO=S1(=O)C=C(Sc2nc3cc(Cl)ccc3o2)c2ccccc21
InChIInChI=1S/C15H8ClNO3S2/c16-9-5-6-12-11(7-9)17-15(20-12)21-13-8-22(18,19)14-4-2-1-3-10(13)14/h1-8H
InChIKeyAFYRYLBMABOAHJ-UHFFFAOYSA-N
MW349.82 g/mol
LogP4.36
Rot. Bonds2

About 3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-benzothiophene 1,1-dioxide

3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-benzothiophene 1,1-dioxide (PubChem CID 2928973) has the molecular formula C15H8ClNO3S2 and a molecular weight of 349.82 g/mol. Its IUPAC name is 3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-benzothiophene 1,1-dioxide.

Molecular Properties

Compound Name3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-benzothiophene 1,1-dioxide
PubChem CID2928973
Molecular FormulaC15H8ClNO3S2
Molecular Weight349.82 g/mol
Exact Mass348.96
IUPAC Name3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-benzothiophene 1,1-dioxide
SMILESO=S1(=O)C=C(Sc2nc3cc(Cl)ccc3o2)c2ccccc21
InChIInChI=1S/C15H8ClNO3S2/c16-9-5-6-12-11(7-9)17-15(20-12)21-13-8-22(18,19)14-4-2-1-3-10(13)14/h1-8H
InChIKeyAFYRYLBMABOAHJ-UHFFFAOYSA-N
XLogP4.36
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Benzoxazole, 2-(4-methoxybenzylthio)-
CID 578373
2-[(5-Chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-thiophen-2-ylethanone
CID 2403395
5-Chloro-2-[(3-pyridinylmethyl)sulfanyl]-1,3-benzoxazole
CID 1478253
2-(1,3-Benzoxazol-2-ylsulfanyl)-1-phenylethanone
CID 684504
Benzoxazole, 5-chloro-2-methylthio-
CID 46398
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 2388695
3-[(5-Chloro-1,3-benzoxazol-2-yl)sulfanyl]oxolan-2-one
CID 3000015
2-[2-(4-Chloro-benzenesulfonyl)-ethyl]-benzooxazole
CID 589412
1-[3-[(5-Chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone
CID 671388
Methyl 4-{[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]methyl}benzoate
CID 847941
2-[(4-Chlorophenyl)methylsulfanyl]-1,3-benzoxazole
CID 708044
2-{[2-(1,3-Benzoxazol-2-ylthio)ethyl]thio}benzoic acid
CID 2268780

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-benzothiophene 1,1-dioxide?
The IUPAC name of 3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-benzothiophene 1,1-dioxide (CID 2928973) is 3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-benzothiophene 1,1-dioxide.
What is the SMILES notation for 3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-benzothiophene 1,1-dioxide?
The canonical SMILES for 3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-benzothiophene 1,1-dioxide is O=S1(=O)C=C(Sc2nc3cc(Cl)ccc3o2)c2ccccc21.
What is the InChIKey of 3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-benzothiophene 1,1-dioxide?
The InChIKey is AFYRYLBMABOAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClNO3S2/c16-9-5-6-12-11(7-9)17-15(20-12)21-13-8-22(18,19)14-4-2-1-3-10(13)14/h1-8H.
What are the key properties of 3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-benzothiophene 1,1-dioxide?
3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-benzothiophene 1,1-dioxide has a molecular weight of 349.82 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-benzothiophene 1,1-dioxide is sourced from PubChem (CID 2928973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).