2-(2-cyclopropylsulfinyl-7-phenyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)-1,3-oxazole;ethane;13-(2-methoxyethoxy)-11-[5-(trifluoromethyl)thiophen-2-yl]-6λ4,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene 6-oxide

C38H35F3N4O5S5 — CID 145153627

About 2-(2-cyclopropylsulfinyl-7-phenyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)-1,3-oxazole;ethane;13-(2-methoxyethoxy)-11-[5-(trifluoromethyl)thiophen-2-yl]-6λ4,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene 6-oxide

2-(2-cyclopropylsulfinyl-7-phenyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)-1,3-oxazole;ethane;13-(2-methoxyethoxy)-11-[5-(trifluoromethyl)thiophen-2-yl]-6λ4,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene 6-oxide (PubChem CID 145153627) has the molecular formula C38H35F3N4O5S5 and a molecular weight of 845.05 g/mol. Its IUPAC name is 2-(2-cyclopropylsulfinyl-7-phenyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)-1,3-oxazole;ethane;13-(2-methoxyethoxy)-11-[5-(trifluoromethyl)thiophen-2-yl]-6λ4,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene 6-oxide.

Molecular Properties

• Compound Name: 2-(2-cyclopropylsulfinyl-7-phenyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)-1,3-oxazole;ethane;13-(2-methoxyethoxy)-11-[5-(trifluoromethyl)thiophen-2-yl]-6λ4,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene 6-oxide
• PubChem CID: 145153627
• Molecular Formula: C38H35F3N4O5S5
• Molecular Weight: 845.05 g/mol
• Exact Mass: 844.12
• IUPAC Name: 2-(2-cyclopropylsulfinyl-7-phenyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)-1,3-oxazole;ethane;13-(2-methoxyethoxy)-11-[5-(trifluoromethyl)thiophen-2-yl]-6λ4,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene 6-oxide
• SMILES: CC.COCCOc1cc(-c2ccc(C(F)(F)F)s2)nc2sc3c(c12)CCCS3=O.O=S(c1nc2c(-c3ccccc3)cc(-c3ncco3)nc2s1)C1CC1
• InChI: InChI=1S/C18H16F3NO3S3.C18H13N3O2S2.C2H6/c1-24-6-7-25-12-9-11(13-4-5-14(26-13)18(19,20)21)22-16-15(12)10-3-2-8-28(23)17(10)27-16;22-25(12-6-7-12)18-21-15-13(11-4-2-1-3-5-11)10-14(20-17(15)24-18)16-19-8-9-23-16;1-2/h4-5,9H,2-3,6-8H2,1H3;1-5,8-10,12H,6-7H2;1-2H3
• InChIKey: SMPTUCSUMVIKOR-UHFFFAOYSA-N
• XLogP: 10.43
• TPSA: 117.30 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	845.05
LogP ≤ 5	10.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopropylsulfinyl-7-phenyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)-1,3-oxazole;ethane;13-(2-methoxyethoxy)-11-[5-(trifluoromethyl)thiophen-2-yl]-6λ4,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene 6-oxide?

The IUPAC name of 2-(2-cyclopropylsulfinyl-7-phenyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)-1,3-oxazole;ethane;13-(2-methoxyethoxy)-11-[5-(trifluoromethyl)thiophen-2-yl]-6λ4,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene 6-oxide (CID 145153627) is 2-(2-cyclopropylsulfinyl-7-phenyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)-1,3-oxazole;ethane;13-(2-methoxyethoxy)-11-[5-(trifluoromethyl)thiophen-2-yl]-6λ4,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene 6-oxide.

What is the SMILES notation for 2-(2-cyclopropylsulfinyl-7-phenyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)-1,3-oxazole;ethane;13-(2-methoxyethoxy)-11-[5-(trifluoromethyl)thiophen-2-yl]-6λ4,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene 6-oxide?

The canonical SMILES for 2-(2-cyclopropylsulfinyl-7-phenyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)-1,3-oxazole;ethane;13-(2-methoxyethoxy)-11-[5-(trifluoromethyl)thiophen-2-yl]-6λ4,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene 6-oxide is CC.COCCOc1cc(-c2ccc(C(F)(F)F)s2)nc2sc3c(c12)CCCS3=O.O=S(c1nc2c(-c3ccccc3)cc(-c3ncco3)nc2s1)C1CC1.

What is the InChIKey of 2-(2-cyclopropylsulfinyl-7-phenyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)-1,3-oxazole;ethane;13-(2-methoxyethoxy)-11-[5-(trifluoromethyl)thiophen-2-yl]-6λ4,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene 6-oxide?

The InChIKey is SMPTUCSUMVIKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO3S3.C18H13N3O2S2.C2H6/c1-24-6-7-25-12-9-11(13-4-5-14(26-13)18(19,20)21)22-16-15(12)10-3-2-8-28(23)17(10)27-16;22-25(12-6-7-12)18-21-15-13(11-4-2-1-3-5-11)10-14(20-17(15)24-18)16-19-8-9-23-16;1-2/h4-5,9H,2-3,6-8H2,1H3;1-5,8-10,12H,6-7H2;1-2H3.

What are the key properties of 2-(2-cyclopropylsulfinyl-7-phenyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)-1,3-oxazole;ethane;13-(2-methoxyethoxy)-11-[5-(trifluoromethyl)thiophen-2-yl]-6λ4,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene 6-oxide?

2-(2-cyclopropylsulfinyl-7-phenyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)-1,3-oxazole;ethane;13-(2-methoxyethoxy)-11-[5-(trifluoromethyl)thiophen-2-yl]-6λ4,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene 6-oxide has a molecular weight of 845.05 g/mol, XLogP of 10.43, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-cyclopropylsulfinyl-7-phenyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)-1,3-oxazole;ethane;13-(2-methoxyethoxy)-11-[5-(trifluoromethyl)thiophen-2-yl]-6λ4,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene 6-oxide is sourced from PubChem (CID 145153627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).