19-oxa-9-thia-2,11-diazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,10,13,15,17-octaen-20-one

C16H8N2O2S — CID 132849197

IUPAC19-oxa-9-thia-2,11-diazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,10,13,15,17-octaen-20-one
SMILESO=c1oc2ccccc2c2nc3sc4ccccc4n3c12
InChIInChI=1S/C16H8N2O2S/c19-15-14-13(9-5-1-3-7-11(9)20-15)17-16-18(14)10-6-2-4-8-12(10)21-16/h1-8H
InChIKeyUDNITNQTNGNMRL-UHFFFAOYSA-N
MW292.32 g/mol
LogP3.81
Rot. Bonds

About 19-oxa-9-thia-2,11-diazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,10,13,15,17-octaen-20-one

19-oxa-9-thia-2,11-diazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,10,13,15,17-octaen-20-one (PubChem CID 132849197) has the molecular formula C16H8N2O2S and a molecular weight of 292.32 g/mol. Its IUPAC name is 19-oxa-9-thia-2,11-diazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,10,13,15,17-octaen-20-one.

Molecular Properties

Compound Name19-oxa-9-thia-2,11-diazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,10,13,15,17-octaen-20-one
PubChem CID132849197
Molecular FormulaC16H8N2O2S
Molecular Weight292.32 g/mol
Exact Mass292.03
IUPAC Name19-oxa-9-thia-2,11-diazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,10,13,15,17-octaen-20-one
SMILESO=c1oc2ccccc2c2nc3sc4ccccc4n3c12
InChIInChI=1S/C16H8N2O2S/c19-15-14-13(9-5-1-3-7-11(9)20-15)17-16-18(14)10-6-2-4-8-12(10)21-16/h1-8H
InChIKeyUDNITNQTNGNMRL-UHFFFAOYSA-N
XLogP3.81
TPSA47.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 19-oxa-9-thia-2,11-diazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,10,13,15,17-octaen-20-one with MolForge

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Related Compounds

3-(7-methylimidazo[2,1-b][1,3]benzothiazol-2-yl)-2H-chromen-2-one
CID 767334
2-methyl-1-phenylchromeno[3,4-d]imidazol-4(1H)-one
CID 773647
3-Imidazo[2,1-b][1,3]benzothiazol-2-ylchromen-2-one
CID 395979
1-Phenoxy-2-phenylimidazo[2,1-b][1,3]benzothiazole
CID 138978660
19-Oxa-11-thia-2,9-diazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,9,13,15,17-octaene
CID 134846800
Ethyl 2-(6-methoxy-2-phenylimidazo[2,1-b][1,3]benzothiazol-1-yl)acetate
CID 168341534
3-(7-fluoroimidazo[2,1-b][1,3]benzothiazol-2-yl)-2H-chromen-2-one
CID 762403
3-(2-Ethoxyphenyl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 39198541
3-(4-Fluorophenyl)-6-(2-methoxyphenyl)-2-methylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 39198874
3-(4-Fluorophenyl)-6-(2-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 39198875
6-(2-Ethoxyphenyl)-3-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 39198897
3-[2-(4-Fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]-4-hydroxy-3,4-dihydrochromen-2-one
CID 132822126

Frequently Asked Questions

What is the IUPAC name of 19-oxa-9-thia-2,11-diazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,10,13,15,17-octaen-20-one?
The IUPAC name of 19-oxa-9-thia-2,11-diazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,10,13,15,17-octaen-20-one (CID 132849197) is 19-oxa-9-thia-2,11-diazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,10,13,15,17-octaen-20-one.
What is the SMILES notation for 19-oxa-9-thia-2,11-diazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,10,13,15,17-octaen-20-one?
The canonical SMILES for 19-oxa-9-thia-2,11-diazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,10,13,15,17-octaen-20-one is O=c1oc2ccccc2c2nc3sc4ccccc4n3c12.
What is the InChIKey of 19-oxa-9-thia-2,11-diazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,10,13,15,17-octaen-20-one?
The InChIKey is UDNITNQTNGNMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8N2O2S/c19-15-14-13(9-5-1-3-7-11(9)20-15)17-16-18(14)10-6-2-4-8-12(10)21-16/h1-8H.
What are the key properties of 19-oxa-9-thia-2,11-diazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,10,13,15,17-octaen-20-one?
19-oxa-9-thia-2,11-diazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,10,13,15,17-octaen-20-one has a molecular weight of 292.32 g/mol, XLogP of 3.81, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 19-oxa-9-thia-2,11-diazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,10,13,15,17-octaen-20-one is sourced from PubChem (CID 132849197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).