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

C24H27F2NO5S2 — CID 175484310

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

(Z)-3-[[3-butyl-5-(4-fluorophenyl)-2-methyl-7-methylsulfanyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid (PubChem CID 175484310) has the molecular formula C24H27F2NO5S2 and a molecular weight of 511.61 g/mol. Its IUPAC name is (Z)-3-[[3-butyl-5-(4-fluorophenyl)-2-methyl-7-methylsulfanyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-3-[[3-butyl-5-(4-fluorophenyl)-2-methyl-7-methylsulfanyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid
• PubChem CID: 175484310
• Molecular Formula: C24H27F2NO5S2
• Molecular Weight: 511.61 g/mol
• Exact Mass: 511.13
• IUPAC Name: (Z)-3-[[3-butyl-5-(4-fluorophenyl)-2-methyl-7-methylsulfanyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid
• SMILES: CCCCC1CC(c2ccc(F)cc2)c2cc(SC)c(O/C=C(\F)C(=O)O)cc2S(=O)(=O)N1C
• InChI: InChI=1S/C24H27F2NO5S2/c1-4-5-6-17-11-18(15-7-9-16(25)10-8-15)19-12-22(33-3)21(32-14-20(26)24(28)29)13-23(19)34(30,31)27(17)2/h7-10,12-14,17-18H,4-6,11H2,1-3H3,(H,28,29)/b20-14-
• InChIKey: XVYZDEQKKUOBKP-ZHZULCJRSA-N
• XLogP: 5.54
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.61
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-5-(4-fluorophenyl)-2-methyl-7-methylsulfanyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid?

The IUPAC name of (Z)-3-[[3-butyl-5-(4-fluorophenyl)-2-methyl-7-methylsulfanyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid (CID 175484310) is (Z)-3-[[3-butyl-5-(4-fluorophenyl)-2-methyl-7-methylsulfanyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid.

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

The canonical SMILES for (Z)-3-[[3-butyl-5-(4-fluorophenyl)-2-methyl-7-methylsulfanyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid is CCCCC1CC(c2ccc(F)cc2)c2cc(SC)c(O/C=C(\F)C(=O)O)cc2S(=O)(=O)N1C.

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

The InChIKey is XVYZDEQKKUOBKP-ZHZULCJRSA-N. The full InChI is InChI=1S/C24H27F2NO5S2/c1-4-5-6-17-11-18(15-7-9-16(25)10-8-15)19-12-22(33-3)21(32-14-20(26)24(28)29)13-23(19)34(30,31)27(17)2/h7-10,12-14,17-18H,4-6,11H2,1-3H3,(H,28,29)/b20-14-.

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

(Z)-3-[[3-butyl-5-(4-fluorophenyl)-2-methyl-7-methylsulfanyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid has a molecular weight of 511.61 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[[3-butyl-5-(4-fluorophenyl)-2-methyl-7-methylsulfanyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid is sourced from PubChem (CID 175484310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).