(5aR)-7-naphthalen-1-yl-1,1-dioxo-2,3,5,5a-tetrahydroimidazo[1,5-b][1,5,2]dithiazepine-6,8-dione

C16H14N2O4S2 — CID 53240199

IUPAC(5aR)-7-naphthalen-1-yl-1,1-dioxo-2,3,5,5a-tetrahydroimidazo[1,5-b][1,5,2]dithiazepine-6,8-dione
SMILESO=C1[C@@H]2CSCCS(=O)(=O)N2C(=O)N1c1cccc2ccccc12
InChIInChI=1S/C16H14N2O4S2/c19-15-14-10-23-8-9-24(21,22)18(14)16(20)17(15)13-7-3-5-11-4-1-2-6-12(11)13/h1-7,14H,8-10H2/t14-/m0/s1
InChIKeyGDQZIBYOZCRALP-AWEZNQCLSA-N
MW362.43 g/mol
LogP2.05
Rot. Bonds1

About (5aR)-7-naphthalen-1-yl-1,1-dioxo-2,3,5,5a-tetrahydroimidazo[1,5-b][1,5,2]dithiazepine-6,8-dione

(5aR)-7-naphthalen-1-yl-1,1-dioxo-2,3,5,5a-tetrahydroimidazo[1,5-b][1,5,2]dithiazepine-6,8-dione (PubChem CID 53240199) has the molecular formula C16H14N2O4S2 and a molecular weight of 362.43 g/mol. Its IUPAC name is (5aR)-7-naphthalen-1-yl-1,1-dioxo-2,3,5,5a-tetrahydroimidazo[1,5-b][1,5,2]dithiazepine-6,8-dione.

Molecular Properties

Compound Name(5aR)-7-naphthalen-1-yl-1,1-dioxo-2,3,5,5a-tetrahydroimidazo[1,5-b][1,5,2]dithiazepine-6,8-dione
PubChem CID53240199
Molecular FormulaC16H14N2O4S2
Molecular Weight362.43 g/mol
Exact Mass362.04
IUPAC Name(5aR)-7-naphthalen-1-yl-1,1-dioxo-2,3,5,5a-tetrahydroimidazo[1,5-b][1,5,2]dithiazepine-6,8-dione
SMILESO=C1[C@@H]2CSCCS(=O)(=O)N2C(=O)N1c1cccc2ccccc12
InChIInChI=1S/C16H14N2O4S2/c19-15-14-10-23-8-9-24(21,22)18(14)16(20)17(15)13-7-3-5-11-4-1-2-6-12(11)13/h1-7,14H,8-10H2/t14-/m0/s1
InChIKeyGDQZIBYOZCRALP-AWEZNQCLSA-N
XLogP2.05
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5aR)-7-naphthalen-1-yl-1,1-dioxo-2,3,5,5a-tetrahydroimidazo[1,5-b][1,5,2]dithiazepine-6,8-dione?
The IUPAC name of (5aR)-7-naphthalen-1-yl-1,1-dioxo-2,3,5,5a-tetrahydroimidazo[1,5-b][1,5,2]dithiazepine-6,8-dione (CID 53240199) is (5aR)-7-naphthalen-1-yl-1,1-dioxo-2,3,5,5a-tetrahydroimidazo[1,5-b][1,5,2]dithiazepine-6,8-dione.
What is the SMILES notation for (5aR)-7-naphthalen-1-yl-1,1-dioxo-2,3,5,5a-tetrahydroimidazo[1,5-b][1,5,2]dithiazepine-6,8-dione?
The canonical SMILES for (5aR)-7-naphthalen-1-yl-1,1-dioxo-2,3,5,5a-tetrahydroimidazo[1,5-b][1,5,2]dithiazepine-6,8-dione is O=C1[C@@H]2CSCCS(=O)(=O)N2C(=O)N1c1cccc2ccccc12.
What is the InChIKey of (5aR)-7-naphthalen-1-yl-1,1-dioxo-2,3,5,5a-tetrahydroimidazo[1,5-b][1,5,2]dithiazepine-6,8-dione?
The InChIKey is GDQZIBYOZCRALP-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H14N2O4S2/c19-15-14-10-23-8-9-24(21,22)18(14)16(20)17(15)13-7-3-5-11-4-1-2-6-12(11)13/h1-7,14H,8-10H2/t14-/m0/s1.
What are the key properties of (5aR)-7-naphthalen-1-yl-1,1-dioxo-2,3,5,5a-tetrahydroimidazo[1,5-b][1,5,2]dithiazepine-6,8-dione?
(5aR)-7-naphthalen-1-yl-1,1-dioxo-2,3,5,5a-tetrahydroimidazo[1,5-b][1,5,2]dithiazepine-6,8-dione has a molecular weight of 362.43 g/mol, XLogP of 2.05, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR)-7-naphthalen-1-yl-1,1-dioxo-2,3,5,5a-tetrahydroimidazo[1,5-b][1,5,2]dithiazepine-6,8-dione is sourced from PubChem (CID 53240199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).