[(3aS)-1-(1,3-benzothiazol-5-yl)-6,7-dimethyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-3a-yl] hypoiodite

C20H16IN3O2S — CID 170024653

IUPAC[(3aS)-1-(1,3-benzothiazol-5-yl)-6,7-dimethyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-3a-yl] hypoiodite
SMILESCc1cc2c(cc1C)C(=O)[C@]1(OI)CCN(c3ccc4scnc4c3)C1=N2
InChIInChI=1S/C20H16IN3O2S/c1-11-7-14-15(8-12(11)2)23-19-20(26-21,18(14)25)5-6-24(19)13-3-4-17-16(9-13)22-10-27-17/h3-4,7-10H,5-6H2,1-2H3/t20-/m1/s1
InChIKeyKKSAPKPDICUYMT-HXUWFJFHSA-N
MW489.34 g/mol
LogP5.16
Rot. Bonds2

About [(3aS)-1-(1,3-benzothiazol-5-yl)-6,7-dimethyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-3a-yl] hypoiodite

[(3aS)-1-(1,3-benzothiazol-5-yl)-6,7-dimethyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-3a-yl] hypoiodite (PubChem CID 170024653) has the molecular formula C20H16IN3O2S and a molecular weight of 489.34 g/mol. Its IUPAC name is [(3aS)-1-(1,3-benzothiazol-5-yl)-6,7-dimethyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-3a-yl] hypoiodite.

Molecular Properties

Compound Name[(3aS)-1-(1,3-benzothiazol-5-yl)-6,7-dimethyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-3a-yl] hypoiodite
PubChem CID170024653
Molecular FormulaC20H16IN3O2S
Molecular Weight489.34 g/mol
Exact Mass489.00
IUPAC Name[(3aS)-1-(1,3-benzothiazol-5-yl)-6,7-dimethyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-3a-yl] hypoiodite
SMILESCc1cc2c(cc1C)C(=O)[C@]1(OI)CCN(c3ccc4scnc4c3)C1=N2
InChIInChI=1S/C20H16IN3O2S/c1-11-7-14-15(8-12(11)2)23-19-20(26-21,18(14)25)5-6-24(19)13-3-4-17-16(9-13)22-10-27-17/h3-4,7-10H,5-6H2,1-2H3/t20-/m1/s1
InChIKeyKKSAPKPDICUYMT-HXUWFJFHSA-N
XLogP5.16
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.34
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3aS)-1-(1,3-benzothiazol-5-yl)-6,7-dimethyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-3a-yl] hypoiodite?
The IUPAC name of [(3aS)-1-(1,3-benzothiazol-5-yl)-6,7-dimethyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-3a-yl] hypoiodite (CID 170024653) is [(3aS)-1-(1,3-benzothiazol-5-yl)-6,7-dimethyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-3a-yl] hypoiodite.
What is the SMILES notation for [(3aS)-1-(1,3-benzothiazol-5-yl)-6,7-dimethyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-3a-yl] hypoiodite?
The canonical SMILES for [(3aS)-1-(1,3-benzothiazol-5-yl)-6,7-dimethyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-3a-yl] hypoiodite is Cc1cc2c(cc1C)C(=O)[C@]1(OI)CCN(c3ccc4scnc4c3)C1=N2.
What is the InChIKey of [(3aS)-1-(1,3-benzothiazol-5-yl)-6,7-dimethyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-3a-yl] hypoiodite?
The InChIKey is KKSAPKPDICUYMT-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H16IN3O2S/c1-11-7-14-15(8-12(11)2)23-19-20(26-21,18(14)25)5-6-24(19)13-3-4-17-16(9-13)22-10-27-17/h3-4,7-10H,5-6H2,1-2H3/t20-/m1/s1.
What are the key properties of [(3aS)-1-(1,3-benzothiazol-5-yl)-6,7-dimethyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-3a-yl] hypoiodite?
[(3aS)-1-(1,3-benzothiazol-5-yl)-6,7-dimethyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-3a-yl] hypoiodite has a molecular weight of 489.34 g/mol, XLogP of 5.16, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS)-1-(1,3-benzothiazol-5-yl)-6,7-dimethyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-3a-yl] hypoiodite is sourced from PubChem (CID 170024653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).