5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-phenylsulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide

C19H19NO3S2 — CID 22092328

IUPAC5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-phenylsulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide
SMILESCC1(C)COC(c2ccc3c(c2)C(Sc2ccccc2)CS3(=O)=O)=N1
InChIInChI=1S/C19H19NO3S2/c1-19(2)12-23-18(20-19)13-8-9-17-15(10-13)16(11-25(17,21)22)24-14-6-4-3-5-7-14/h3-10,16H,11-12H2,1-2H3
InChIKeyKAGCXBQNUWOXNN-UHFFFAOYSA-N
MW373.50 g/mol
LogP3.86
Rot. Bonds3

About 5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-phenylsulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide

5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-phenylsulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide (PubChem CID 22092328) has the molecular formula C19H19NO3S2 and a molecular weight of 373.50 g/mol. Its IUPAC name is 5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-phenylsulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide.

Molecular Properties

Compound Name5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-phenylsulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide
PubChem CID22092328
Molecular FormulaC19H19NO3S2
Molecular Weight373.50 g/mol
Exact Mass373.08
IUPAC Name5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-phenylsulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide
SMILESCC1(C)COC(c2ccc3c(c2)C(Sc2ccccc2)CS3(=O)=O)=N1
InChIInChI=1S/C19H19NO3S2/c1-19(2)12-23-18(20-19)13-8-9-17-15(10-13)16(11-25(17,21)22)24-14-6-4-3-5-7-14/h3-10,16H,11-12H2,1-2H3
InChIKeyKAGCXBQNUWOXNN-UHFFFAOYSA-N
XLogP3.86
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-phenylsulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The IUPAC name of 5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-phenylsulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide (CID 22092328) is 5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-phenylsulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide.
What is the SMILES notation for 5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-phenylsulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The canonical SMILES for 5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-phenylsulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide is CC1(C)COC(c2ccc3c(c2)C(Sc2ccccc2)CS3(=O)=O)=N1.
What is the InChIKey of 5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-phenylsulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The InChIKey is KAGCXBQNUWOXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3S2/c1-19(2)12-23-18(20-19)13-8-9-17-15(10-13)16(11-25(17,21)22)24-14-6-4-3-5-7-14/h3-10,16H,11-12H2,1-2H3.
What are the key properties of 5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-phenylsulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide?
5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-phenylsulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide has a molecular weight of 373.50 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-phenylsulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide is sourced from PubChem (CID 22092328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).