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

C24H31FN2O5S2 — CID 146268920

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

(Z)-3-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid (PubChem CID 146268920) has the molecular formula C24H31FN2O5S2 and a molecular weight of 510.65 g/mol. Its IUPAC name is (Z)-3-[(3-butyl-3-ethyl-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: (Z)-3-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid
• PubChem CID: 146268920
• Molecular Formula: C24H31FN2O5S2
• Molecular Weight: 510.65 g/mol
• Exact Mass: 510.17
• IUPAC Name: (Z)-3-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid
• SMILES: CCCCC1(CC)CN(c2ccccc2)c2cc(SC)c(O/C=C(\F)C(=O)O)cc2S(O)(O)N1
• InChI: InChI=1S/C24H31FN2O5S2/c1-4-6-12-24(5-2)16-27(17-10-8-7-9-11-17)19-13-21(33-3)20(32-15-18(25)23(28)29)14-22(19)34(30,31)26-24/h7-11,13-15,26,30-31H,4-6,12,16H2,1-3H3,(H,28,29)/b18-15-
• InChIKey: DYLJHJLYTCVZIF-SDXDJHTJSA-N
• XLogP: 6.79
• TPSA: 102.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.65
LogP ≤ 5	6.79
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 (Z)-3-[(3-butyl-3-ethyl-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 (Z)-3-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid (CID 146268920) is (Z)-3-[(3-butyl-3-ethyl-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 (Z)-3-[(3-butyl-3-ethyl-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 (Z)-3-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid is CCCCC1(CC)CN(c2ccccc2)c2cc(SC)c(O/C=C(\F)C(=O)O)cc2S(O)(O)N1.

What is the InChIKey of (Z)-3-[(3-butyl-3-ethyl-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 DYLJHJLYTCVZIF-SDXDJHTJSA-N. The full InChI is InChI=1S/C24H31FN2O5S2/c1-4-6-12-24(5-2)16-27(17-10-8-7-9-11-17)19-13-21(33-3)20(32-15-18(25)23(28)29)14-22(19)34(30,31)26-24/h7-11,13-15,26,30-31H,4-6,12,16H2,1-3H3,(H,28,29)/b18-15-.

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

(Z)-3-[(3-butyl-3-ethyl-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 510.65 g/mol, XLogP of 6.79, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[(3-butyl-3-ethyl-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 146268920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).