5,7-difluoro-3-[[7-(15-methyl-8,11-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaen-12-yl)-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione

C27H17F2N5O2S3 — CID 165017945

About 5,7-difluoro-3-[[7-(15-methyl-8,11-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaen-12-yl)-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione

5,7-difluoro-3-[[7-(15-methyl-8,11-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaen-12-yl)-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione (PubChem CID 165017945) has the molecular formula C27H17F2N5O2S3 and a molecular weight of 577.66 g/mol. Its IUPAC name is 5,7-difluoro-3-[[7-(15-methyl-8,11-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaen-12-yl)-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione.

Molecular Properties

• Compound Name: 5,7-difluoro-3-[[7-(15-methyl-8,11-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaen-12-yl)-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione
• PubChem CID: 165017945
• Molecular Formula: C27H17F2N5O2S3
• Molecular Weight: 577.66 g/mol
• Exact Mass: 577.05
• IUPAC Name: 5,7-difluoro-3-[[7-(15-methyl-8,11-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaen-12-yl)-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione
• SMILES: Cn1c2cc(-c3cnc(/N=C4\C(=O)C(=O)C5C(F)CC(F)CC45)c4nsnc34)sc2c2sc3ccccc3c21
• InChI: InChI=1S/C27H17F2N5O2S3/c1-34-15-8-17(38-25(15)26-22(34)11-4-2-3-5-16(11)37-26)13-9-30-27(21-19(13)32-39-33-21)31-20-12-6-10(28)7-14(29)18(12)23(35)24(20)36/h2-5,8-10,12,14,18H,6-7H2,1H3/b31-20-
• InChIKey: AXDPBWVPTMUWBJ-GTWSWNCMSA-N
• XLogP: 6.60
• TPSA: 90.10 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.66
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,7-difluoro-3-[[7-(15-methyl-8,11-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaen-12-yl)-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione?

The IUPAC name of 5,7-difluoro-3-[[7-(15-methyl-8,11-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaen-12-yl)-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione (CID 165017945) is 5,7-difluoro-3-[[7-(15-methyl-8,11-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaen-12-yl)-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione.

What is the SMILES notation for 5,7-difluoro-3-[[7-(15-methyl-8,11-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaen-12-yl)-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione?

The canonical SMILES for 5,7-difluoro-3-[[7-(15-methyl-8,11-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaen-12-yl)-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione is Cn1c2cc(-c3cnc(/N=C4\C(=O)C(=O)C5C(F)CC(F)CC45)c4nsnc34)sc2c2sc3ccccc3c21.

What is the InChIKey of 5,7-difluoro-3-[[7-(15-methyl-8,11-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaen-12-yl)-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione?

The InChIKey is AXDPBWVPTMUWBJ-GTWSWNCMSA-N. The full InChI is InChI=1S/C27H17F2N5O2S3/c1-34-15-8-17(38-25(15)26-22(34)11-4-2-3-5-16(11)37-26)13-9-30-27(21-19(13)32-39-33-21)31-20-12-6-10(28)7-14(29)18(12)23(35)24(20)36/h2-5,8-10,12,14,18H,6-7H2,1H3/b31-20-.

What are the key properties of 5,7-difluoro-3-[[7-(15-methyl-8,11-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaen-12-yl)-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione?

5,7-difluoro-3-[[7-(15-methyl-8,11-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaen-12-yl)-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione has a molecular weight of 577.66 g/mol, XLogP of 6.60, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7-difluoro-3-[[7-(15-methyl-8,11-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaen-12-yl)-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione is sourced from PubChem (CID 165017945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).