(Z)-3-[[5-(4-aminophenyl)-3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid

C27H35FN2O5S2 — CID 146271846

About (Z)-3-[[5-(4-aminophenyl)-3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid

(Z)-3-[[5-(4-aminophenyl)-3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid (PubChem CID 146271846) has the molecular formula C27H35FN2O5S2 and a molecular weight of 550.72 g/mol. Its IUPAC name is (Z)-3-[[5-(4-aminophenyl)-3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-3-[[5-(4-aminophenyl)-3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid
• PubChem CID: 146271846
• Molecular Formula: C27H35FN2O5S2
• Molecular Weight: 550.72 g/mol
• Exact Mass: 550.20
• IUPAC Name: (Z)-3-[[5-(4-aminophenyl)-3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid
• SMILES: CCCCC1(CCCC)CN(c2ccc(N)cc2)c2cc(SC)c(O/C=C(\F)C(=O)O)cc2S(=O)(=O)C1
• InChI: InChI=1S/C27H35FN2O5S2/c1-4-6-12-27(13-7-5-2)17-30(20-10-8-19(29)9-11-20)22-14-24(36-3)23(35-16-21(28)26(31)32)15-25(22)37(33,34)18-27/h8-11,14-16H,4-7,12-13,17-18,29H2,1-3H3,(H,31,32)/b21-16-
• InChIKey: LNJCMVFAANXGBG-PGMHBOJBSA-N
• XLogP: 6.56
• TPSA: 109.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.72
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[[5-(4-aminophenyl)-3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid?

The IUPAC name of (Z)-3-[[5-(4-aminophenyl)-3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid (CID 146271846) is (Z)-3-[[5-(4-aminophenyl)-3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid.

What is the SMILES notation for (Z)-3-[[5-(4-aminophenyl)-3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid?

The canonical SMILES for (Z)-3-[[5-(4-aminophenyl)-3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid is CCCCC1(CCCC)CN(c2ccc(N)cc2)c2cc(SC)c(O/C=C(\F)C(=O)O)cc2S(=O)(=O)C1.

What is the InChIKey of (Z)-3-[[5-(4-aminophenyl)-3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid?

The InChIKey is LNJCMVFAANXGBG-PGMHBOJBSA-N. The full InChI is InChI=1S/C27H35FN2O5S2/c1-4-6-12-27(13-7-5-2)17-30(20-10-8-19(29)9-11-20)22-14-24(36-3)23(35-16-21(28)26(31)32)15-25(22)37(33,34)18-27/h8-11,14-16H,4-7,12-13,17-18,29H2,1-3H3,(H,31,32)/b21-16-.

What are the key properties of (Z)-3-[[5-(4-aminophenyl)-3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid?

(Z)-3-[[5-(4-aminophenyl)-3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid has a molecular weight of 550.72 g/mol, XLogP of 6.56, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[[5-(4-aminophenyl)-3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid is sourced from PubChem (CID 146271846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).