4-methyl-10-(1,3-oxazol-2-yl)-12-phenyl-5λ4,7-dithia-3,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene 5-oxide

C18H13N3O2S2 — CID 118059112

IUPAC4-methyl-10-(1,3-oxazol-2-yl)-12-phenyl-5λ4,7-dithia-3,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene 5-oxide
SMILESCC1Nc2c(sc3nc(-c4ncco4)cc(-c4ccccc4)c23)S1=O
InChIInChI=1S/C18H13N3O2S2/c1-10-20-15-14-12(11-5-3-2-4-6-11)9-13(16-19-7-8-23-16)21-17(14)24-18(15)25(10)22/h2-10,20H,1H3
InChIKeyVNCZDOFJOSZFPB-UHFFFAOYSA-N
MW367.46 g/mol
LogP4.50
Rot. Bonds2

About 4-methyl-10-(1,3-oxazol-2-yl)-12-phenyl-5λ4,7-dithia-3,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene 5-oxide

4-methyl-10-(1,3-oxazol-2-yl)-12-phenyl-5λ4,7-dithia-3,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene 5-oxide (PubChem CID 118059112) has the molecular formula C18H13N3O2S2 and a molecular weight of 367.46 g/mol. Its IUPAC name is 4-methyl-10-(1,3-oxazol-2-yl)-12-phenyl-5λ4,7-dithia-3,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene 5-oxide.

Molecular Properties

Compound Name4-methyl-10-(1,3-oxazol-2-yl)-12-phenyl-5λ4,7-dithia-3,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene 5-oxide
PubChem CID118059112
Molecular FormulaC18H13N3O2S2
Molecular Weight367.46 g/mol
Exact Mass367.04
IUPAC Name4-methyl-10-(1,3-oxazol-2-yl)-12-phenyl-5λ4,7-dithia-3,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene 5-oxide
SMILESCC1Nc2c(sc3nc(-c4ncco4)cc(-c4ccccc4)c23)S1=O
InChIInChI=1S/C18H13N3O2S2/c1-10-20-15-14-12(11-5-3-2-4-6-11)9-13(16-19-7-8-23-16)21-17(14)24-18(15)25(10)22/h2-10,20H,1H3
InChIKeyVNCZDOFJOSZFPB-UHFFFAOYSA-N
XLogP4.50
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.46
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-10-(1,3-oxazol-2-yl)-12-phenyl-5λ4,7-dithia-3,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene 5-oxide?
The IUPAC name of 4-methyl-10-(1,3-oxazol-2-yl)-12-phenyl-5λ4,7-dithia-3,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene 5-oxide (CID 118059112) is 4-methyl-10-(1,3-oxazol-2-yl)-12-phenyl-5λ4,7-dithia-3,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene 5-oxide.
What is the SMILES notation for 4-methyl-10-(1,3-oxazol-2-yl)-12-phenyl-5λ4,7-dithia-3,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene 5-oxide?
The canonical SMILES for 4-methyl-10-(1,3-oxazol-2-yl)-12-phenyl-5λ4,7-dithia-3,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene 5-oxide is CC1Nc2c(sc3nc(-c4ncco4)cc(-c4ccccc4)c23)S1=O.
What is the InChIKey of 4-methyl-10-(1,3-oxazol-2-yl)-12-phenyl-5λ4,7-dithia-3,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene 5-oxide?
The InChIKey is VNCZDOFJOSZFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O2S2/c1-10-20-15-14-12(11-5-3-2-4-6-11)9-13(16-19-7-8-23-16)21-17(14)24-18(15)25(10)22/h2-10,20H,1H3.
What are the key properties of 4-methyl-10-(1,3-oxazol-2-yl)-12-phenyl-5λ4,7-dithia-3,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene 5-oxide?
4-methyl-10-(1,3-oxazol-2-yl)-12-phenyl-5λ4,7-dithia-3,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene 5-oxide has a molecular weight of 367.46 g/mol, XLogP of 4.50, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-10-(1,3-oxazol-2-yl)-12-phenyl-5λ4,7-dithia-3,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene 5-oxide is sourced from PubChem (CID 118059112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).