3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanylmethyl)-1,2-oxazole

C13H11N3OS2 — CID 2573698

IUPAC3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanylmethyl)-1,2-oxazole
SMILESc1nc(SCc2ccon2)c2c3c(sc2n1)CCC3
InChIInChI=1S/C13H11N3OS2/c1-2-9-10(3-1)19-13-11(9)12(14-7-15-13)18-6-8-4-5-17-16-8/h4-5,7H,1-3,6H2
InChIKeyVFITXRXZXMAJCT-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.46
Rot. Bonds3

About 3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanylmethyl)-1,2-oxazole

3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanylmethyl)-1,2-oxazole (PubChem CID 2573698) has the molecular formula C13H11N3OS2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanylmethyl)-1,2-oxazole.

Molecular Properties

Compound Name3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanylmethyl)-1,2-oxazole
PubChem CID2573698
Molecular FormulaC13H11N3OS2
Molecular Weight289.38 g/mol
Exact Mass289.03
IUPAC Name3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanylmethyl)-1,2-oxazole
SMILESc1nc(SCc2ccon2)c2c3c(sc2n1)CCC3
InChIInChI=1S/C13H11N3OS2/c1-2-9-10(3-1)19-13-11(9)12(14-7-15-13)18-6-8-4-5-17-16-8/h4-5,7H,1-3,6H2
InChIKeyVFITXRXZXMAJCT-UHFFFAOYSA-N
XLogP3.46
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(((5,6-Dimethylthieno[2,3-d]pyrimidin-4-yl)thio)methyl)-3,5-dimethylisoxazole
CID 704147
4-{[(3,5-dimethyl-4-isoxazolyl)methyl]sulfanyl}-6,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[2,3-d]pyrimidine
CID 829569
4-{[(3,5-Dimethyl-1,2-oxazol-4-yl)methyl]sulfanyl}-7-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine
CID 3577161
4-(((5-(4-Fluorophenyl)thieno[2,3-d]pyrimidin-4-yl)thio)methyl)-3,5-dimethylisoxazole
CID 1278629
N-[4-(1,2-oxazol-3-yl)phenyl]thieno[2,3-d]pyrimidin-4-amine
CID 172466892
12-{[(3,5-Dimethyl-1,2-oxazol-4-yl)methyl]sulfanyl}-7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),2(6),8,10-tetraene
CID 727608
4-(((5-(3,4-Dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl)thio)methyl)-3,5-dimethylisoxazole
CID 1277323
5-(5,6-Dimethylthieno[2,3-d]pyrimidin-4-yl)-4,5,6,7-tetrahydroisoxazolo[4,3-c]pyridine
CID 129609555
4-[[6-(4-Fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
CID 7468829
3-[[6-(4-Fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylmethyl]-5-methyl-1,2-oxazole
CID 7630828
2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 16600817
2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-(3-methyl-1,2-oxazol-5-yl)propanamide
CID 24604116

Frequently Asked Questions

What is the IUPAC name of 3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanylmethyl)-1,2-oxazole?
The IUPAC name of 3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanylmethyl)-1,2-oxazole (CID 2573698) is 3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanylmethyl)-1,2-oxazole.
What is the SMILES notation for 3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanylmethyl)-1,2-oxazole?
The canonical SMILES for 3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanylmethyl)-1,2-oxazole is c1nc(SCc2ccon2)c2c3c(sc2n1)CCC3.
What is the InChIKey of 3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanylmethyl)-1,2-oxazole?
The InChIKey is VFITXRXZXMAJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3OS2/c1-2-9-10(3-1)19-13-11(9)12(14-7-15-13)18-6-8-4-5-17-16-8/h4-5,7H,1-3,6H2.
What are the key properties of 3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanylmethyl)-1,2-oxazole?
3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanylmethyl)-1,2-oxazole has a molecular weight of 289.38 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanylmethyl)-1,2-oxazole is sourced from PubChem (CID 2573698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).