(Z)-3-[(3-butyl-7-chloro-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid

C24H27ClFNO5S — CID 146268921

About (Z)-3-[(3-butyl-7-chloro-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid

(Z)-3-[(3-butyl-7-chloro-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid (PubChem CID 146268921) has the molecular formula C24H27ClFNO5S and a molecular weight of 496.00 g/mol. Its IUPAC name is (Z)-3-[(3-butyl-7-chloro-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-3-[(3-butyl-7-chloro-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid
• PubChem CID: 146268921
• Molecular Formula: C24H27ClFNO5S
• Molecular Weight: 496.00 g/mol
• Exact Mass: 495.13
• IUPAC Name: (Z)-3-[(3-butyl-7-chloro-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid
• SMILES: CCCCC1(CC)CN(c2ccccc2)c2cc(Cl)c(O/C=C(\F)C(=O)O)cc2S(=O)(=O)C1
• InChI: InChI=1S/C24H27ClFNO5S/c1-3-5-11-24(4-2)15-27(17-9-7-6-8-10-17)20-12-18(25)21(32-14-19(26)23(28)29)13-22(20)33(30,31)16-24/h6-10,12-14H,3-5,11,15-16H2,1-2H3,(H,28,29)/b19-14-
• InChIKey: OAGILGSOCBIVIC-RGEXLXHISA-N
• XLogP: 6.13
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.00
LogP ≤ 5	6.13
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-7-chloro-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid?

The IUPAC name of (Z)-3-[(3-butyl-7-chloro-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid (CID 146268921) is (Z)-3-[(3-butyl-7-chloro-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid.

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

The canonical SMILES for (Z)-3-[(3-butyl-7-chloro-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid is CCCCC1(CC)CN(c2ccccc2)c2cc(Cl)c(O/C=C(\F)C(=O)O)cc2S(=O)(=O)C1.

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

The InChIKey is OAGILGSOCBIVIC-RGEXLXHISA-N. The full InChI is InChI=1S/C24H27ClFNO5S/c1-3-5-11-24(4-2)15-27(17-9-7-6-8-10-17)20-12-18(25)21(32-14-19(26)23(28)29)13-22(20)33(30,31)16-24/h6-10,12-14H,3-5,11,15-16H2,1-2H3,(H,28,29)/b19-14-.

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

(Z)-3-[(3-butyl-7-chloro-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid has a molecular weight of 496.00 g/mol, XLogP of 6.13, 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-7-chloro-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid is sourced from PubChem (CID 146268921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).