tert-butyl (E)-3-[[3-butyl-5-(4-fluorophenyl)-1,1-dihydroxy-2-methyl-7-methylsulfanyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]oxy]prop-2-enoate

C27H37FN2O5S2 — CID 175270879

About tert-butyl (E)-3-[[3-butyl-5-(4-fluorophenyl)-1,1-dihydroxy-2-methyl-7-methylsulfanyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]oxy]prop-2-enoate

tert-butyl (E)-3-[[3-butyl-5-(4-fluorophenyl)-1,1-dihydroxy-2-methyl-7-methylsulfanyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]oxy]prop-2-enoate (PubChem CID 175270879) has the molecular formula C27H37FN2O5S2 and a molecular weight of 552.73 g/mol. Its IUPAC name is tert-butyl (E)-3-[[3-butyl-5-(4-fluorophenyl)-1,1-dihydroxy-2-methyl-7-methylsulfanyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]oxy]prop-2-enoate.

Molecular Properties

• Compound Name: tert-butyl (E)-3-[[3-butyl-5-(4-fluorophenyl)-1,1-dihydroxy-2-methyl-7-methylsulfanyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]oxy]prop-2-enoate
• PubChem CID: 175270879
• Molecular Formula: C27H37FN2O5S2
• Molecular Weight: 552.73 g/mol
• Exact Mass: 552.21
• IUPAC Name: tert-butyl (E)-3-[[3-butyl-5-(4-fluorophenyl)-1,1-dihydroxy-2-methyl-7-methylsulfanyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]oxy]prop-2-enoate
• SMILES: CCCCC1CN(c2ccc(F)cc2)c2cc(SC)c(O/C=C/C(=O)OC(C)(C)C)cc2S(O)(O)N1C
• InChI: InChI=1S/C27H37FN2O5S2/c1-7-8-9-21-18-30(20-12-10-19(28)11-13-20)22-16-24(36-6)23(17-25(22)37(32,33)29(21)5)34-15-14-26(31)35-27(2,3)4/h10-17,21,32-33H,7-9,18H2,1-6H3/b15-14+
• InChIKey: GTFSMGGTXQZLMM-CCEZHUSRSA-N
• XLogP: 7.45
• TPSA: 82.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.73
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-[[3-butyl-5-(4-fluorophenyl)-1,1-dihydroxy-2-methyl-7-methylsulfanyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]oxy]prop-2-enoate?

The IUPAC name of tert-butyl (E)-3-[[3-butyl-5-(4-fluorophenyl)-1,1-dihydroxy-2-methyl-7-methylsulfanyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]oxy]prop-2-enoate (CID 175270879) is tert-butyl (E)-3-[[3-butyl-5-(4-fluorophenyl)-1,1-dihydroxy-2-methyl-7-methylsulfanyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]oxy]prop-2-enoate.

What is the SMILES notation for tert-butyl (E)-3-[[3-butyl-5-(4-fluorophenyl)-1,1-dihydroxy-2-methyl-7-methylsulfanyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]oxy]prop-2-enoate?

The canonical SMILES for tert-butyl (E)-3-[[3-butyl-5-(4-fluorophenyl)-1,1-dihydroxy-2-methyl-7-methylsulfanyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]oxy]prop-2-enoate is CCCCC1CN(c2ccc(F)cc2)c2cc(SC)c(O/C=C/C(=O)OC(C)(C)C)cc2S(O)(O)N1C.

What is the InChIKey of tert-butyl (E)-3-[[3-butyl-5-(4-fluorophenyl)-1,1-dihydroxy-2-methyl-7-methylsulfanyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]oxy]prop-2-enoate?

The InChIKey is GTFSMGGTXQZLMM-CCEZHUSRSA-N. The full InChI is InChI=1S/C27H37FN2O5S2/c1-7-8-9-21-18-30(20-12-10-19(28)11-13-20)22-16-24(36-6)23(17-25(22)37(32,33)29(21)5)34-15-14-26(31)35-27(2,3)4/h10-17,21,32-33H,7-9,18H2,1-6H3/b15-14+.

What are the key properties of tert-butyl (E)-3-[[3-butyl-5-(4-fluorophenyl)-1,1-dihydroxy-2-methyl-7-methylsulfanyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]oxy]prop-2-enoate?

tert-butyl (E)-3-[[3-butyl-5-(4-fluorophenyl)-1,1-dihydroxy-2-methyl-7-methylsulfanyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]oxy]prop-2-enoate has a molecular weight of 552.73 g/mol, XLogP of 7.45, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (E)-3-[[3-butyl-5-(4-fluorophenyl)-1,1-dihydroxy-2-methyl-7-methylsulfanyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]oxy]prop-2-enoate is sourced from PubChem (CID 175270879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).