3-[(3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid

C26H35FN2O5S2 — CID 146268869

About 3-[(3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid

3-[(3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid (PubChem CID 146268869) has the molecular formula C26H35FN2O5S2 and a molecular weight of 538.71 g/mol. Its IUPAC name is 3-[(3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[(3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid
• PubChem CID: 146268869
• Molecular Formula: C26H35FN2O5S2
• Molecular Weight: 538.71 g/mol
• Exact Mass: 538.20
• IUPAC Name: 3-[(3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid
• SMILES: CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OC=C(F)C(=O)O)cc2S(O)(O)N1
• InChI: InChI=1S/C26H35FN2O5S2/c1-4-6-13-26(14-7-5-2)18-29(19-11-9-8-10-12-19)21-15-23(35-3)22(34-17-20(27)25(30)31)16-24(21)36(32,33)28-26/h8-12,15-17,28,32-33H,4-7,13-14,18H2,1-3H3,(H,30,31)
• InChIKey: ZYTPZKBLJPSZTI-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 102.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.71
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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 3-[(3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid?

The IUPAC name of 3-[(3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid (CID 146268869) is 3-[(3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid.

What is the SMILES notation for 3-[(3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid?

The canonical SMILES for 3-[(3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid is CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OC=C(F)C(=O)O)cc2S(O)(O)N1.

What is the InChIKey of 3-[(3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid?

The InChIKey is ZYTPZKBLJPSZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FN2O5S2/c1-4-6-13-26(14-7-5-2)18-29(19-11-9-8-10-12-19)21-15-23(35-3)22(34-17-20(27)25(30)31)16-24(21)36(32,33)28-26/h8-12,15-17,28,32-33H,4-7,13-14,18H2,1-3H3,(H,30,31).

What are the key properties of 3-[(3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid?

3-[(3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid has a molecular weight of 538.71 g/mol, XLogP of 7.57, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid is sourced from PubChem (CID 146268869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).