[5-[17-[2-(2,3,4,5,6-pentafluorobenzoyl)-1,3-thiazol-5-yl]-6,16-dithia-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaen-7-yl]-1,3-thiazol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone

C36H8F10N4O2S4 — CID 169314081

About [5-[17-[2-(2,3,4,5,6-pentafluorobenzoyl)-1,3-thiazol-5-yl]-6,16-dithia-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaen-7-yl]-1,3-thiazol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone

[5-[17-[2-(2,3,4,5,6-pentafluorobenzoyl)-1,3-thiazol-5-yl]-6,16-dithia-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaen-7-yl]-1,3-thiazol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone (PubChem CID 169314081) has the molecular formula C36H8F10N4O2S4 and a molecular weight of 846.73 g/mol. Its IUPAC name is [5-[17-[2-(2,3,4,5,6-pentafluorobenzoyl)-1,3-thiazol-5-yl]-6,16-dithia-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaen-7-yl]-1,3-thiazol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone.

Molecular Properties

• Compound Name: [5-[17-[2-(2,3,4,5,6-pentafluorobenzoyl)-1,3-thiazol-5-yl]-6,16-dithia-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaen-7-yl]-1,3-thiazol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
• PubChem CID: 169314081
• Molecular Formula: C36H8F10N4O2S4
• Molecular Weight: 846.73 g/mol
• Exact Mass: 845.94
• IUPAC Name: [5-[17-[2-(2,3,4,5,6-pentafluorobenzoyl)-1,3-thiazol-5-yl]-6,16-dithia-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaen-7-yl]-1,3-thiazol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
• SMILES: O=C(c1ncc(-c2nc3cc4cc5cc6sc(-c7cnc(C(=O)c8c(F)c(F)c(F)c(F)c8F)s7)nc6cc5cc4cc3s2)s1)c1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C36H8F10N4O2S4/c37-21-19(22(38)26(42)29(45)25(21)41)31(51)35-47-7-17(55-35)33-49-13-3-9-1-11-5-15-14(4-10(11)2-12(9)6-16(13)54-33)50-34(53-15)18-8-48-36(56-18)32(52)20-23(39)27(43)30(46)28(44)24(20)40/h1-8H
• InChIKey: VBPPAFJXEGZJEP-UHFFFAOYSA-N
• XLogP: 11.31
• TPSA: 85.70 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.73
LogP ≤ 5	11.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[17-[2-(2,3,4,5,6-pentafluorobenzoyl)-1,3-thiazol-5-yl]-6,16-dithia-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaen-7-yl]-1,3-thiazol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone?

The IUPAC name of [5-[17-[2-(2,3,4,5,6-pentafluorobenzoyl)-1,3-thiazol-5-yl]-6,16-dithia-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaen-7-yl]-1,3-thiazol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone (CID 169314081) is [5-[17-[2-(2,3,4,5,6-pentafluorobenzoyl)-1,3-thiazol-5-yl]-6,16-dithia-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaen-7-yl]-1,3-thiazol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone.

What is the SMILES notation for [5-[17-[2-(2,3,4,5,6-pentafluorobenzoyl)-1,3-thiazol-5-yl]-6,16-dithia-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaen-7-yl]-1,3-thiazol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone?

The canonical SMILES for [5-[17-[2-(2,3,4,5,6-pentafluorobenzoyl)-1,3-thiazol-5-yl]-6,16-dithia-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaen-7-yl]-1,3-thiazol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone is O=C(c1ncc(-c2nc3cc4cc5cc6sc(-c7cnc(C(=O)c8c(F)c(F)c(F)c(F)c8F)s7)nc6cc5cc4cc3s2)s1)c1c(F)c(F)c(F)c(F)c1F.

What is the InChIKey of [5-[17-[2-(2,3,4,5,6-pentafluorobenzoyl)-1,3-thiazol-5-yl]-6,16-dithia-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaen-7-yl]-1,3-thiazol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone?

The InChIKey is VBPPAFJXEGZJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H8F10N4O2S4/c37-21-19(22(38)26(42)29(45)25(21)41)31(51)35-47-7-17(55-35)33-49-13-3-9-1-11-5-15-14(4-10(11)2-12(9)6-16(13)54-33)50-34(53-15)18-8-48-36(56-18)32(52)20-23(39)27(43)30(46)28(44)24(20)40/h1-8H.

What are the key properties of [5-[17-[2-(2,3,4,5,6-pentafluorobenzoyl)-1,3-thiazol-5-yl]-6,16-dithia-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaen-7-yl]-1,3-thiazol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone?

[5-[17-[2-(2,3,4,5,6-pentafluorobenzoyl)-1,3-thiazol-5-yl]-6,16-dithia-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaen-7-yl]-1,3-thiazol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone has a molecular weight of 846.73 g/mol, XLogP of 11.31, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[17-[2-(2,3,4,5,6-pentafluorobenzoyl)-1,3-thiazol-5-yl]-6,16-dithia-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaen-7-yl]-1,3-thiazol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone is sourced from PubChem (CID 169314081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).