(1R,9bR)-1-(3,5-dichlorophenyl)-5,5-dioxo-9b-phenyl-1,2-dihydropyrrolo[1,2-b][1,2]benzothiazol-3-one

C22H15Cl2NO3S — CID 101480590

IUPAC(1R,9bR)-1-(3,5-dichlorophenyl)-5,5-dioxo-9b-phenyl-1,2-dihydropyrrolo[1,2-b][1,2]benzothiazol-3-one
SMILESO=C1C[C@H](c2cc(Cl)cc(Cl)c2)[C@@]2(c3ccccc3)c3ccccc3S(=O)(=O)N12
InChIInChI=1S/C22H15Cl2NO3S/c23-16-10-14(11-17(24)12-16)19-13-21(26)25-22(19,15-6-2-1-3-7-15)18-8-4-5-9-20(18)29(25,27)28/h1-12,19H,13H2/t19-,22-/m1/s1
InChIKeyBIECDQFSLVIUGP-DENIHFKCSA-N
MW444.34 g/mol
LogP4.96
Rot. Bonds2

About (1R,9bR)-1-(3,5-dichlorophenyl)-5,5-dioxo-9b-phenyl-1,2-dihydropyrrolo[1,2-b][1,2]benzothiazol-3-one

(1R,9bR)-1-(3,5-dichlorophenyl)-5,5-dioxo-9b-phenyl-1,2-dihydropyrrolo[1,2-b][1,2]benzothiazol-3-one (PubChem CID 101480590) has the molecular formula C22H15Cl2NO3S and a molecular weight of 444.34 g/mol. Its IUPAC name is (1R,9bR)-1-(3,5-dichlorophenyl)-5,5-dioxo-9b-phenyl-1,2-dihydropyrrolo[1,2-b][1,2]benzothiazol-3-one.

Molecular Properties

Compound Name(1R,9bR)-1-(3,5-dichlorophenyl)-5,5-dioxo-9b-phenyl-1,2-dihydropyrrolo[1,2-b][1,2]benzothiazol-3-one
PubChem CID101480590
Molecular FormulaC22H15Cl2NO3S
Molecular Weight444.34 g/mol
Exact Mass443.01
IUPAC Name(1R,9bR)-1-(3,5-dichlorophenyl)-5,5-dioxo-9b-phenyl-1,2-dihydropyrrolo[1,2-b][1,2]benzothiazol-3-one
SMILESO=C1C[C@H](c2cc(Cl)cc(Cl)c2)[C@@]2(c3ccccc3)c3ccccc3S(=O)(=O)N12
InChIInChI=1S/C22H15Cl2NO3S/c23-16-10-14(11-17(24)12-16)19-13-21(26)25-22(19,15-6-2-1-3-7-15)18-8-4-5-9-20(18)29(25,27)28/h1-12,19H,13H2/t19-,22-/m1/s1
InChIKeyBIECDQFSLVIUGP-DENIHFKCSA-N
XLogP4.96
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.34
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,9bR)-1-(3,5-dichlorophenyl)-5,5-dioxo-9b-phenyl-1,2-dihydropyrrolo[1,2-b][1,2]benzothiazol-3-one?
The IUPAC name of (1R,9bR)-1-(3,5-dichlorophenyl)-5,5-dioxo-9b-phenyl-1,2-dihydropyrrolo[1,2-b][1,2]benzothiazol-3-one (CID 101480590) is (1R,9bR)-1-(3,5-dichlorophenyl)-5,5-dioxo-9b-phenyl-1,2-dihydropyrrolo[1,2-b][1,2]benzothiazol-3-one.
What is the SMILES notation for (1R,9bR)-1-(3,5-dichlorophenyl)-5,5-dioxo-9b-phenyl-1,2-dihydropyrrolo[1,2-b][1,2]benzothiazol-3-one?
The canonical SMILES for (1R,9bR)-1-(3,5-dichlorophenyl)-5,5-dioxo-9b-phenyl-1,2-dihydropyrrolo[1,2-b][1,2]benzothiazol-3-one is O=C1C[C@H](c2cc(Cl)cc(Cl)c2)[C@@]2(c3ccccc3)c3ccccc3S(=O)(=O)N12.
What is the InChIKey of (1R,9bR)-1-(3,5-dichlorophenyl)-5,5-dioxo-9b-phenyl-1,2-dihydropyrrolo[1,2-b][1,2]benzothiazol-3-one?
The InChIKey is BIECDQFSLVIUGP-DENIHFKCSA-N. The full InChI is InChI=1S/C22H15Cl2NO3S/c23-16-10-14(11-17(24)12-16)19-13-21(26)25-22(19,15-6-2-1-3-7-15)18-8-4-5-9-20(18)29(25,27)28/h1-12,19H,13H2/t19-,22-/m1/s1.
What are the key properties of (1R,9bR)-1-(3,5-dichlorophenyl)-5,5-dioxo-9b-phenyl-1,2-dihydropyrrolo[1,2-b][1,2]benzothiazol-3-one?
(1R,9bR)-1-(3,5-dichlorophenyl)-5,5-dioxo-9b-phenyl-1,2-dihydropyrrolo[1,2-b][1,2]benzothiazol-3-one has a molecular weight of 444.34 g/mol, XLogP of 4.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9bR)-1-(3,5-dichlorophenyl)-5,5-dioxo-9b-phenyl-1,2-dihydropyrrolo[1,2-b][1,2]benzothiazol-3-one is sourced from PubChem (CID 101480590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).