1,1-dioxo-6-phenyl-2-(phenylsulfanylmethyl)-1,2-benzothiazol-3-one

C20H15NO3S2 — CID 70072185

IUPAC1,1-dioxo-6-phenyl-2-(phenylsulfanylmethyl)-1,2-benzothiazol-3-one
SMILESO=C1c2ccc(-c3ccccc3)cc2S(=O)(=O)N1CSc1ccccc1
InChIInChI=1S/C20H15NO3S2/c22-20-18-12-11-16(15-7-3-1-4-8-15)13-19(18)26(23,24)21(20)14-25-17-9-5-2-6-10-17/h1-13H,14H2
InChIKeyQDSNKVPZVDAFOY-UHFFFAOYSA-N
MW381.48 g/mol
LogP4.25
Rot. Bonds4

About 1,1-dioxo-6-phenyl-2-(phenylsulfanylmethyl)-1,2-benzothiazol-3-one

1,1-dioxo-6-phenyl-2-(phenylsulfanylmethyl)-1,2-benzothiazol-3-one (PubChem CID 70072185) has the molecular formula C20H15NO3S2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 1,1-dioxo-6-phenyl-2-(phenylsulfanylmethyl)-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name1,1-dioxo-6-phenyl-2-(phenylsulfanylmethyl)-1,2-benzothiazol-3-one
PubChem CID70072185
Molecular FormulaC20H15NO3S2
Molecular Weight381.48 g/mol
Exact Mass381.05
IUPAC Name1,1-dioxo-6-phenyl-2-(phenylsulfanylmethyl)-1,2-benzothiazol-3-one
SMILESO=C1c2ccc(-c3ccccc3)cc2S(=O)(=O)N1CSc1ccccc1
InChIInChI=1S/C20H15NO3S2/c22-20-18-12-11-16(15-7-3-1-4-8-15)13-19(18)26(23,24)21(20)14-25-17-9-5-2-6-10-17/h1-13H,14H2
InChIKeyQDSNKVPZVDAFOY-UHFFFAOYSA-N
XLogP4.25
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-6-phenyl-2-(phenylsulfanylmethyl)-1,2-benzothiazol-3-one?
The IUPAC name of 1,1-dioxo-6-phenyl-2-(phenylsulfanylmethyl)-1,2-benzothiazol-3-one (CID 70072185) is 1,1-dioxo-6-phenyl-2-(phenylsulfanylmethyl)-1,2-benzothiazol-3-one.
What is the SMILES notation for 1,1-dioxo-6-phenyl-2-(phenylsulfanylmethyl)-1,2-benzothiazol-3-one?
The canonical SMILES for 1,1-dioxo-6-phenyl-2-(phenylsulfanylmethyl)-1,2-benzothiazol-3-one is O=C1c2ccc(-c3ccccc3)cc2S(=O)(=O)N1CSc1ccccc1.
What is the InChIKey of 1,1-dioxo-6-phenyl-2-(phenylsulfanylmethyl)-1,2-benzothiazol-3-one?
The InChIKey is QDSNKVPZVDAFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO3S2/c22-20-18-12-11-16(15-7-3-1-4-8-15)13-19(18)26(23,24)21(20)14-25-17-9-5-2-6-10-17/h1-13H,14H2.
What are the key properties of 1,1-dioxo-6-phenyl-2-(phenylsulfanylmethyl)-1,2-benzothiazol-3-one?
1,1-dioxo-6-phenyl-2-(phenylsulfanylmethyl)-1,2-benzothiazol-3-one has a molecular weight of 381.48 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-6-phenyl-2-(phenylsulfanylmethyl)-1,2-benzothiazol-3-one is sourced from PubChem (CID 70072185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).