(Z)-2-fluoro-3-[[3-(3-fluoropropyl)-2-methyl-7-methylsulfanyl-1-oxo-5-phenyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]oxy]prop-2-enoic acid

C22H24F2N2O4S2 — CID 169162402

About (Z)-2-fluoro-3-[[3-(3-fluoropropyl)-2-methyl-7-methylsulfanyl-1-oxo-5-phenyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]oxy]prop-2-enoic acid

(Z)-2-fluoro-3-[[3-(3-fluoropropyl)-2-methyl-7-methylsulfanyl-1-oxo-5-phenyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]oxy]prop-2-enoic acid (PubChem CID 169162402) has the molecular formula C22H24F2N2O4S2 and a molecular weight of 482.57 g/mol. Its IUPAC name is (Z)-2-fluoro-3-[[3-(3-fluoropropyl)-2-methyl-7-methylsulfanyl-1-oxo-5-phenyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]oxy]prop-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-2-fluoro-3-[[3-(3-fluoropropyl)-2-methyl-7-methylsulfanyl-1-oxo-5-phenyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]oxy]prop-2-enoic acid
• PubChem CID: 169162402
• Molecular Formula: C22H24F2N2O4S2
• Molecular Weight: 482.57 g/mol
• Exact Mass: 482.11
• IUPAC Name: (Z)-2-fluoro-3-[[3-(3-fluoropropyl)-2-methyl-7-methylsulfanyl-1-oxo-5-phenyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]oxy]prop-2-enoic acid
• SMILES: CSc1cc2c(cc1O/C=C(\F)C(=O)O)S(=O)N(C)C(CCCF)CN2c1ccccc1
• InChI: InChI=1S/C22H24F2N2O4S2/c1-25-16(9-6-10-23)13-26(15-7-4-3-5-8-15)18-11-20(31-2)19(12-21(18)32(25)29)30-14-17(24)22(27)28/h3-5,7-8,11-12,14,16H,6,9-10,13H2,1-2H3,(H,27,28)/b17-14-
• InChIKey: CDUPPCYIELJIRR-VKAVYKQESA-N
• XLogP: 4.91
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.57
LogP ≤ 5	4.91
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)-2-fluoro-3-[[3-(3-fluoropropyl)-2-methyl-7-methylsulfanyl-1-oxo-5-phenyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]oxy]prop-2-enoic acid?

The IUPAC name of (Z)-2-fluoro-3-[[3-(3-fluoropropyl)-2-methyl-7-methylsulfanyl-1-oxo-5-phenyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]oxy]prop-2-enoic acid (CID 169162402) is (Z)-2-fluoro-3-[[3-(3-fluoropropyl)-2-methyl-7-methylsulfanyl-1-oxo-5-phenyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]oxy]prop-2-enoic acid.

What is the SMILES notation for (Z)-2-fluoro-3-[[3-(3-fluoropropyl)-2-methyl-7-methylsulfanyl-1-oxo-5-phenyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]oxy]prop-2-enoic acid?

The canonical SMILES for (Z)-2-fluoro-3-[[3-(3-fluoropropyl)-2-methyl-7-methylsulfanyl-1-oxo-5-phenyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]oxy]prop-2-enoic acid is CSc1cc2c(cc1O/C=C(\F)C(=O)O)S(=O)N(C)C(CCCF)CN2c1ccccc1.

What is the InChIKey of (Z)-2-fluoro-3-[[3-(3-fluoropropyl)-2-methyl-7-methylsulfanyl-1-oxo-5-phenyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]oxy]prop-2-enoic acid?

The InChIKey is CDUPPCYIELJIRR-VKAVYKQESA-N. The full InChI is InChI=1S/C22H24F2N2O4S2/c1-25-16(9-6-10-23)13-26(15-7-4-3-5-8-15)18-11-20(31-2)19(12-21(18)32(25)29)30-14-17(24)22(27)28/h3-5,7-8,11-12,14,16H,6,9-10,13H2,1-2H3,(H,27,28)/b17-14-.

What are the key properties of (Z)-2-fluoro-3-[[3-(3-fluoropropyl)-2-methyl-7-methylsulfanyl-1-oxo-5-phenyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]oxy]prop-2-enoic acid?

(Z)-2-fluoro-3-[[3-(3-fluoropropyl)-2-methyl-7-methylsulfanyl-1-oxo-5-phenyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]oxy]prop-2-enoic acid has a molecular weight of 482.57 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-fluoro-3-[[3-(3-fluoropropyl)-2-methyl-7-methylsulfanyl-1-oxo-5-phenyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]oxy]prop-2-enoic acid is sourced from PubChem (CID 169162402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).