(16S)-6-[5-[(3-chloro-2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-13-cyclopropyl-4-hydroxy-16-methyl-1,8,11,13-tetrazatricyclo[10.4.0.03,8]hexadeca-3,6,11-triene-2,5-dione

C25H24ClFN6O3S — CID 145020924

About (16S)-6-[5-[(3-chloro-2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-13-cyclopropyl-4-hydroxy-16-methyl-1,8,11,13-tetrazatricyclo[10.4.0.03,8]hexadeca-3,6,11-triene-2,5-dione

(16S)-6-[5-[(3-chloro-2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-13-cyclopropyl-4-hydroxy-16-methyl-1,8,11,13-tetrazatricyclo[10.4.0.03,8]hexadeca-3,6,11-triene-2,5-dione (PubChem CID 145020924) has the molecular formula C25H24ClFN6O3S and a molecular weight of 543.02 g/mol. Its IUPAC name is (16S)-6-[5-[(3-chloro-2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-13-cyclopropyl-4-hydroxy-16-methyl-1,8,11,13-tetrazatricyclo[10.4.0.03,8]hexadeca-3,6,11-triene-2,5-dione.

Molecular Properties

• Compound Name: (16S)-6-[5-[(3-chloro-2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-13-cyclopropyl-4-hydroxy-16-methyl-1,8,11,13-tetrazatricyclo[10.4.0.03,8]hexadeca-3,6,11-triene-2,5-dione
• PubChem CID: 145020924
• Molecular Formula: C25H24ClFN6O3S
• Molecular Weight: 543.02 g/mol
• Exact Mass: 542.13
• IUPAC Name: (16S)-6-[5-[(3-chloro-2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-13-cyclopropyl-4-hydroxy-16-methyl-1,8,11,13-tetrazatricyclo[10.4.0.03,8]hexadeca-3,6,11-triene-2,5-dione
• SMILES: C[C@H]1CCN(C2CC2)/C2=N/CCn3cc(-c4nnc(Cc5cccc(Cl)c5F)s4)c(=O)c(O)c3C(=O)N21
• InChI: InChI=1S/C25H24ClFN6O3S/c1-13-7-9-32(15-5-6-15)25-28-8-10-31-12-16(21(34)22(35)20(31)24(36)33(13)25)23-30-29-18(37-23)11-14-3-2-4-17(26)19(14)27/h2-4,12-13,15,35H,5-11H2,1H3/b28-25-/t13-/m0/s1
• InChIKey: FJQPCSBHWOYASA-XBFBTGHPSA-N
• XLogP: 3.52
• TPSA: 103.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.02
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (16S)-6-[5-[(3-chloro-2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-13-cyclopropyl-4-hydroxy-16-methyl-1,8,11,13-tetrazatricyclo[10.4.0.03,8]hexadeca-3,6,11-triene-2,5-dione?

The IUPAC name of (16S)-6-[5-[(3-chloro-2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-13-cyclopropyl-4-hydroxy-16-methyl-1,8,11,13-tetrazatricyclo[10.4.0.03,8]hexadeca-3,6,11-triene-2,5-dione (CID 145020924) is (16S)-6-[5-[(3-chloro-2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-13-cyclopropyl-4-hydroxy-16-methyl-1,8,11,13-tetrazatricyclo[10.4.0.03,8]hexadeca-3,6,11-triene-2,5-dione.

What is the SMILES notation for (16S)-6-[5-[(3-chloro-2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-13-cyclopropyl-4-hydroxy-16-methyl-1,8,11,13-tetrazatricyclo[10.4.0.03,8]hexadeca-3,6,11-triene-2,5-dione?

The canonical SMILES for (16S)-6-[5-[(3-chloro-2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-13-cyclopropyl-4-hydroxy-16-methyl-1,8,11,13-tetrazatricyclo[10.4.0.03,8]hexadeca-3,6,11-triene-2,5-dione is C[C@H]1CCN(C2CC2)/C2=N/CCn3cc(-c4nnc(Cc5cccc(Cl)c5F)s4)c(=O)c(O)c3C(=O)N21.

What is the InChIKey of (16S)-6-[5-[(3-chloro-2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-13-cyclopropyl-4-hydroxy-16-methyl-1,8,11,13-tetrazatricyclo[10.4.0.03,8]hexadeca-3,6,11-triene-2,5-dione?

The InChIKey is FJQPCSBHWOYASA-XBFBTGHPSA-N. The full InChI is InChI=1S/C25H24ClFN6O3S/c1-13-7-9-32(15-5-6-15)25-28-8-10-31-12-16(21(34)22(35)20(31)24(36)33(13)25)23-30-29-18(37-23)11-14-3-2-4-17(26)19(14)27/h2-4,12-13,15,35H,5-11H2,1H3/b28-25-/t13-/m0/s1.

What are the key properties of (16S)-6-[5-[(3-chloro-2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-13-cyclopropyl-4-hydroxy-16-methyl-1,8,11,13-tetrazatricyclo[10.4.0.03,8]hexadeca-3,6,11-triene-2,5-dione?

(16S)-6-[5-[(3-chloro-2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-13-cyclopropyl-4-hydroxy-16-methyl-1,8,11,13-tetrazatricyclo[10.4.0.03,8]hexadeca-3,6,11-triene-2,5-dione has a molecular weight of 543.02 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (16S)-6-[5-[(3-chloro-2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-13-cyclopropyl-4-hydroxy-16-methyl-1,8,11,13-tetrazatricyclo[10.4.0.03,8]hexadeca-3,6,11-triene-2,5-dione is sourced from PubChem (CID 145020924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).