(5S,7S,8Z)-2,2-dioxo-12-oxa-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-4-one

C16H20N2O4S — CID 70302120

IUPAC(5S,7S,8Z)-2,2-dioxo-12-oxa-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-4-one
SMILESO=C1NS(=O)(=O)c2ccccc2NCCOCC/C=C\[C@@H]2C[C@H]12
InChIInChI=1S/C16H20N2O4S/c19-16-13-11-12(13)5-3-4-9-22-10-8-17-14-6-1-2-7-15(14)23(20,21)18-16/h1-3,5-7,12-13,17H,4,8-11H2,(H,18,19)/b5-3-/t12-,13+/m1/s1
InChIKeyQZFXZYICVCZCDL-NZTAEXDXSA-N
MW336.41 g/mol
LogP1.52
Rot. Bonds

About (5S,7S,8Z)-2,2-dioxo-12-oxa-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-4-one

(5S,7S,8Z)-2,2-dioxo-12-oxa-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-4-one (PubChem CID 70302120) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is (5S,7S,8Z)-2,2-dioxo-12-oxa-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-4-one.

Molecular Properties

Compound Name(5S,7S,8Z)-2,2-dioxo-12-oxa-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-4-one
PubChem CID70302120
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Name(5S,7S,8Z)-2,2-dioxo-12-oxa-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-4-one
SMILESO=C1NS(=O)(=O)c2ccccc2NCCOCC/C=C\[C@@H]2C[C@H]12
InChIInChI=1S/C16H20N2O4S/c19-16-13-11-12(13)5-3-4-9-22-10-8-17-14-6-1-2-7-15(14)23(20,21)18-16/h1-3,5-7,12-13,17H,4,8-11H2,(H,18,19)/b5-3-/t12-,13+/m1/s1
InChIKeyQZFXZYICVCZCDL-NZTAEXDXSA-N
XLogP1.52
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S,7S,8Z)-2,2-dioxo-12-oxa-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-4-one?
The IUPAC name of (5S,7S,8Z)-2,2-dioxo-12-oxa-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-4-one (CID 70302120) is (5S,7S,8Z)-2,2-dioxo-12-oxa-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-4-one.
What is the SMILES notation for (5S,7S,8Z)-2,2-dioxo-12-oxa-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-4-one?
The canonical SMILES for (5S,7S,8Z)-2,2-dioxo-12-oxa-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-4-one is O=C1NS(=O)(=O)c2ccccc2NCCOCC/C=C\[C@@H]2C[C@H]12.
What is the InChIKey of (5S,7S,8Z)-2,2-dioxo-12-oxa-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-4-one?
The InChIKey is QZFXZYICVCZCDL-NZTAEXDXSA-N. The full InChI is InChI=1S/C16H20N2O4S/c19-16-13-11-12(13)5-3-4-9-22-10-8-17-14-6-1-2-7-15(14)23(20,21)18-16/h1-3,5-7,12-13,17H,4,8-11H2,(H,18,19)/b5-3-/t12-,13+/m1/s1.
What are the key properties of (5S,7S,8Z)-2,2-dioxo-12-oxa-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-4-one?
(5S,7S,8Z)-2,2-dioxo-12-oxa-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-4-one has a molecular weight of 336.41 g/mol, XLogP of 1.52, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S,8Z)-2,2-dioxo-12-oxa-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-4-one is sourced from PubChem (CID 70302120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).