ethyl 7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-ethyl-5-hydroxy-11-methyl-3,6-dioxo-2,9,10,14-tetrazatetracyclo[8.6.0.01,12.04,9]hexadeca-4,7,11-triene-14-carboxylate

C27H26F2N6O5S — CID 123702892

About ethyl 7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-ethyl-5-hydroxy-11-methyl-3,6-dioxo-2,9,10,14-tetrazatetracyclo[8.6.0.01,12.04,9]hexadeca-4,7,11-triene-14-carboxylate

ethyl 7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-ethyl-5-hydroxy-11-methyl-3,6-dioxo-2,9,10,14-tetrazatetracyclo[8.6.0.01,12.04,9]hexadeca-4,7,11-triene-14-carboxylate (PubChem CID 123702892) has the molecular formula C27H26F2N6O5S and a molecular weight of 584.61 g/mol. Its IUPAC name is ethyl 7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-ethyl-5-hydroxy-11-methyl-3,6-dioxo-2,9,10,14-tetrazatetracyclo[8.6.0.01,12.04,9]hexadeca-4,7,11-triene-14-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-ethyl-5-hydroxy-11-methyl-3,6-dioxo-2,9,10,14-tetrazatetracyclo[8.6.0.01,12.04,9]hexadeca-4,7,11-triene-14-carboxylate
• PubChem CID: 123702892
• Molecular Formula: C27H26F2N6O5S
• Molecular Weight: 584.61 g/mol
• Exact Mass: 584.17
• IUPAC Name: ethyl 7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-ethyl-5-hydroxy-11-methyl-3,6-dioxo-2,9,10,14-tetrazatetracyclo[8.6.0.01,12.04,9]hexadeca-4,7,11-triene-14-carboxylate
• SMILES: CCOC(=O)N1CCC23C(=C(C)N2n2cc(-c4nnc(Cc5ccc(F)cc5F)s4)c(=O)c(O)c2C(=O)N3CC)C1
• InChI: InChI=1S/C27H26F2N6O5S/c1-4-33-25(38)21-23(37)22(36)17(24-31-30-20(41-24)10-15-6-7-16(28)11-19(15)29)12-34(21)35-14(3)18-13-32(26(39)40-5-2)9-8-27(18,33)35/h6-7,11-12,37H,4-5,8-10,13H2,1-3H3
• InChIKey: BNKCEMMGHMTGEE-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 121.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.61
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-ethyl-5-hydroxy-11-methyl-3,6-dioxo-2,9,10,14-tetrazatetracyclo[8.6.0.01,12.04,9]hexadeca-4,7,11-triene-14-carboxylate?

The IUPAC name of ethyl 7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-ethyl-5-hydroxy-11-methyl-3,6-dioxo-2,9,10,14-tetrazatetracyclo[8.6.0.01,12.04,9]hexadeca-4,7,11-triene-14-carboxylate (CID 123702892) is ethyl 7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-ethyl-5-hydroxy-11-methyl-3,6-dioxo-2,9,10,14-tetrazatetracyclo[8.6.0.01,12.04,9]hexadeca-4,7,11-triene-14-carboxylate.

What is the SMILES notation for ethyl 7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-ethyl-5-hydroxy-11-methyl-3,6-dioxo-2,9,10,14-tetrazatetracyclo[8.6.0.01,12.04,9]hexadeca-4,7,11-triene-14-carboxylate?

The canonical SMILES for ethyl 7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-ethyl-5-hydroxy-11-methyl-3,6-dioxo-2,9,10,14-tetrazatetracyclo[8.6.0.01,12.04,9]hexadeca-4,7,11-triene-14-carboxylate is CCOC(=O)N1CCC23C(=C(C)N2n2cc(-c4nnc(Cc5ccc(F)cc5F)s4)c(=O)c(O)c2C(=O)N3CC)C1.

What is the InChIKey of ethyl 7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-ethyl-5-hydroxy-11-methyl-3,6-dioxo-2,9,10,14-tetrazatetracyclo[8.6.0.01,12.04,9]hexadeca-4,7,11-triene-14-carboxylate?

The InChIKey is BNKCEMMGHMTGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N6O5S/c1-4-33-25(38)21-23(37)22(36)17(24-31-30-20(41-24)10-15-6-7-16(28)11-19(15)29)12-34(21)35-14(3)18-13-32(26(39)40-5-2)9-8-27(18,33)35/h6-7,11-12,37H,4-5,8-10,13H2,1-3H3.

What are the key properties of ethyl 7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-ethyl-5-hydroxy-11-methyl-3,6-dioxo-2,9,10,14-tetrazatetracyclo[8.6.0.01,12.04,9]hexadeca-4,7,11-triene-14-carboxylate?

ethyl 7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-ethyl-5-hydroxy-11-methyl-3,6-dioxo-2,9,10,14-tetrazatetracyclo[8.6.0.01,12.04,9]hexadeca-4,7,11-triene-14-carboxylate has a molecular weight of 584.61 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-ethyl-5-hydroxy-11-methyl-3,6-dioxo-2,9,10,14-tetrazatetracyclo[8.6.0.01,12.04,9]hexadeca-4,7,11-triene-14-carboxylate is sourced from PubChem (CID 123702892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).