1,1-dioxo-2-[2-oxo-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-1,2-benzothiazol-3-one

C20H19N3O5S — CID 7097098

IUPAC1,1-dioxo-2-[2-oxo-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-1,2-benzothiazol-3-one
SMILESO=C(CN1C(=O)c2ccccc2S1(=O)=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C20H19N3O5S/c24-18-7-3-5-16-14-8-13(10-22(16)18)9-21(11-14)19(25)12-23-20(26)15-4-1-2-6-17(15)29(23,27)28/h1-7,13-14H,8-12H2/t13-,14+/m1/s1
InChIKeyUIQINSXLAMHNNM-KGLIPLIRSA-N
MW413.46 g/mol
LogP0.64
Rot. Bonds2

About 1,1-dioxo-2-[2-oxo-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-1,2-benzothiazol-3-one

1,1-dioxo-2-[2-oxo-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-1,2-benzothiazol-3-one (PubChem CID 7097098) has the molecular formula C20H19N3O5S and a molecular weight of 413.46 g/mol. Its IUPAC name is 1,1-dioxo-2-[2-oxo-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name1,1-dioxo-2-[2-oxo-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-1,2-benzothiazol-3-one
PubChem CID7097098
Molecular FormulaC20H19N3O5S
Molecular Weight413.46 g/mol
Exact Mass413.10
IUPAC Name1,1-dioxo-2-[2-oxo-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-1,2-benzothiazol-3-one
SMILESO=C(CN1C(=O)c2ccccc2S1(=O)=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C20H19N3O5S/c24-18-7-3-5-16-14-8-13(10-22(16)18)9-21(11-14)19(25)12-23-20(26)15-4-1-2-6-17(15)29(23,27)28/h1-7,13-14H,8-12H2/t13-,14+/m1/s1
InChIKeyUIQINSXLAMHNNM-KGLIPLIRSA-N
XLogP0.64
TPSA96.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1,1-dioxo-2-[2-oxo-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-1,2-benzothiazol-3-one with MolForge

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Related Compounds

(1S,9R)-11-(3-aminopropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 907523
(1R,9S)-11-(3-aminopropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 40650581
(1R,9S)-11-[2-[(2R)-4-oxo-2-phenyl-1,2-dihydroquinazolin-3-yl]acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 124939367
(1R,9S)-11-(3-phenylpropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 6546067
11-(3-phenylpropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 3556996
(1S,9S)-11-[2-(4-oxoquinazolin-3-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 98206211
11-(2-cyclopentylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 121084354
(1S,9R)-11-[2-(methylamino)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
CID 164643740
(1S)-11-(4-aminobutanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 131664850
11-(3-cyclopentylpropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 121084352
(1R,9R)-11-[2-(2-phenylindol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163025520
(1R,9S)-11-[2-(4-chlorophenyl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 99993018

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-2-[2-oxo-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-1,2-benzothiazol-3-one?
The IUPAC name of 1,1-dioxo-2-[2-oxo-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-1,2-benzothiazol-3-one (CID 7097098) is 1,1-dioxo-2-[2-oxo-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-1,2-benzothiazol-3-one.
What is the SMILES notation for 1,1-dioxo-2-[2-oxo-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-1,2-benzothiazol-3-one?
The canonical SMILES for 1,1-dioxo-2-[2-oxo-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-1,2-benzothiazol-3-one is O=C(CN1C(=O)c2ccccc2S1(=O)=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2.
What is the InChIKey of 1,1-dioxo-2-[2-oxo-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-1,2-benzothiazol-3-one?
The InChIKey is UIQINSXLAMHNNM-KGLIPLIRSA-N. The full InChI is InChI=1S/C20H19N3O5S/c24-18-7-3-5-16-14-8-13(10-22(16)18)9-21(11-14)19(25)12-23-20(26)15-4-1-2-6-17(15)29(23,27)28/h1-7,13-14H,8-12H2/t13-,14+/m1/s1.
What are the key properties of 1,1-dioxo-2-[2-oxo-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-1,2-benzothiazol-3-one?
1,1-dioxo-2-[2-oxo-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-1,2-benzothiazol-3-one has a molecular weight of 413.46 g/mol, XLogP of 0.64, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-2-[2-oxo-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-1,2-benzothiazol-3-one is sourced from PubChem (CID 7097098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).