2-[5-[4-(1,1-dioxo-3H-2,1λ6-benzoxathiol-6-yl)phenyl]-3-[5-[2-[5-[4-(1,1-dioxo-3H-2,1λ6-benzoxathiol-6-yl)phenyl]-3-propan-2-ylpyrazol-1-yl]acetyl]oxypent-2-en-2-yl]pyrazol-1-yl]acetic acid

C44H40N4O10S2 — CID 123312495

IUPAC2-[5-[4-(1,1-dioxo-3H-2,1λ6-benzoxathiol-6-yl)phenyl]-3-[5-[2-[5-[4-(1,1-dioxo-3H-2,1λ6-benzoxathiol-6-yl)phenyl]-3-propan-2-ylpyrazol-1-yl]acetyl]oxypent-2-en-2-yl]pyrazol-1-yl]acetic acid
SMILESCC(=CCCOC(=O)Cn1nc(C(C)C)cc1-c1ccc(-c2ccc3c(c2)S(=O)(=O)OC3)cc1)c1cc(-c2ccc(-c3ccc4c(c3)S(=O)(=O)OC4)cc2)n(CC(=O)O)n1
InChIInChI=1S/C44H40N4O10S2/c1-27(2)37-21-39(31-10-6-29(7-11-31)33-14-16-35-25-57-59(52,53)41(35)19-33)48(45-37)24-44(51)56-18-4-5-28(3)38-22-40(47(46-38)23-43(49)50)32-12-8-30(9-13-32)34-15-17-36-26-58-60(54,55)42(36)20-34/h5-17,19-22,27H,4,18,23-26H2,1-3H3,(H,49,50)
InChIKeyIDMIIIUWHLWLON-UHFFFAOYSA-N
MW848.96 g/mol
LogP7.43
Rot. Bonds13

About 2-[5-[4-(1,1-dioxo-3H-2,1λ6-benzoxathiol-6-yl)phenyl]-3-[5-[2-[5-[4-(1,1-dioxo-3H-2,1λ6-benzoxathiol-6-yl)phenyl]-3-propan-2-ylpyrazol-1-yl]acetyl]oxypent-2-en-2-yl]pyrazol-1-yl]acetic acid

2-[5-[4-(1,1-dioxo-3H-2,1λ6-benzoxathiol-6-yl)phenyl]-3-[5-[2-[5-[4-(1,1-dioxo-3H-2,1λ6-benzoxathiol-6-yl)phenyl]-3-propan-2-ylpyrazol-1-yl]acetyl]oxypent-2-en-2-yl]pyrazol-1-yl]acetic acid (PubChem CID 123312495) has the molecular formula C44H40N4O10S2 and a molecular weight of 848.96 g/mol. Its IUPAC name is 2-[5-[4-(1,1-dioxo-3H-2,1λ6-benzoxathiol-6-yl)phenyl]-3-[5-[2-[5-[4-(1,1-dioxo-3H-2,1λ6-benzoxathiol-6-yl)phenyl]-3-propan-2-ylpyrazol-1-yl]acetyl]oxypent-2-en-2-yl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[4-(1,1-dioxo-3H-2,1λ6-benzoxathiol-6-yl)phenyl]-3-[5-[2-[5-[4-(1,1-dioxo-3H-2,1λ6-benzoxathiol-6-yl)phenyl]-3-propan-2-ylpyrazol-1-yl]acetyl]oxypent-2-en-2-yl]pyrazol-1-yl]acetic acid
PubChem CID123312495
Molecular FormulaC44H40N4O10S2
Molecular Weight848.96 g/mol
Exact Mass848.22
IUPAC Name2-[5-[4-(1,1-dioxo-3H-2,1λ6-benzoxathiol-6-yl)phenyl]-3-[5-[2-[5-[4-(1,1-dioxo-3H-2,1λ6-benzoxathiol-6-yl)phenyl]-3-propan-2-ylpyrazol-1-yl]acetyl]oxypent-2-en-2-yl]pyrazol-1-yl]acetic acid
SMILESCC(=CCCOC(=O)Cn1nc(C(C)C)cc1-c1ccc(-c2ccc3c(c2)S(=O)(=O)OC3)cc1)c1cc(-c2ccc(-c3ccc4c(c3)S(=O)(=O)OC4)cc2)n(CC(=O)O)n1
InChIInChI=1S/C44H40N4O10S2/c1-27(2)37-21-39(31-10-6-29(7-11-31)33-14-16-35-25-57-59(52,53)41(35)19-33)48(45-37)24-44(51)56-18-4-5-28(3)38-22-40(47(46-38)23-43(49)50)32-12-8-30(9-13-32)34-15-17-36-26-58-60(54,55)42(36)20-34/h5-17,19-22,27H,4,18,23-26H2,1-3H3,(H,49,50)
InChIKeyIDMIIIUWHLWLON-UHFFFAOYSA-N
XLogP7.43
TPSA185.98 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500848.96
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-[5-[4-(1,1-dioxo-3H-2,1λ6-benzoxathiol-6-yl)phenyl]-3-[5-[2-[5-[4-(1,1-dioxo-3H-2,1λ6-benzoxathiol-6-yl)phenyl]-3-propan-2-ylpyrazol-1-yl]acetyl]oxypent-2-en-2-yl]pyrazol-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(1,1-dioxo-3H-2,1λ6-benzoxathiol-6-yl)phenyl]-3-[5-[2-[5-[4-(1,1-dioxo-3H-2,1λ6-benzoxathiol-6-yl)phenyl]-3-propan-2-ylpyrazol-1-yl]acetyl]oxypent-2-en-2-yl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[5-[4-(1,1-dioxo-3H-2,1λ6-benzoxathiol-6-yl)phenyl]-3-[5-[2-[5-[4-(1,1-dioxo-3H-2,1λ6-benzoxathiol-6-yl)phenyl]-3-propan-2-ylpyrazol-1-yl]acetyl]oxypent-2-en-2-yl]pyrazol-1-yl]acetic acid (CID 123312495) is 2-[5-[4-(1,1-dioxo-3H-2,1λ6-benzoxathiol-6-yl)phenyl]-3-[5-[2-[5-[4-(1,1-dioxo-3H-2,1λ6-benzoxathiol-6-yl)phenyl]-3-propan-2-ylpyrazol-1-yl]acetyl]oxypent-2-en-2-yl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[4-(1,1-dioxo-3H-2,1λ6-benzoxathiol-6-yl)phenyl]-3-[5-[2-[5-[4-(1,1-dioxo-3H-2,1λ6-benzoxathiol-6-yl)phenyl]-3-propan-2-ylpyrazol-1-yl]acetyl]oxypent-2-en-2-yl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-[4-(1,1-dioxo-3H-2,1λ6-benzoxathiol-6-yl)phenyl]-3-[5-[2-[5-[4-(1,1-dioxo-3H-2,1λ6-benzoxathiol-6-yl)phenyl]-3-propan-2-ylpyrazol-1-yl]acetyl]oxypent-2-en-2-yl]pyrazol-1-yl]acetic acid is CC(=CCCOC(=O)Cn1nc(C(C)C)cc1-c1ccc(-c2ccc3c(c2)S(=O)(=O)OC3)cc1)c1cc(-c2ccc(-c3ccc4c(c3)S(=O)(=O)OC4)cc2)n(CC(=O)O)n1.
What is the InChIKey of 2-[5-[4-(1,1-dioxo-3H-2,1λ6-benzoxathiol-6-yl)phenyl]-3-[5-[2-[5-[4-(1,1-dioxo-3H-2,1λ6-benzoxathiol-6-yl)phenyl]-3-propan-2-ylpyrazol-1-yl]acetyl]oxypent-2-en-2-yl]pyrazol-1-yl]acetic acid?
The InChIKey is IDMIIIUWHLWLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H40N4O10S2/c1-27(2)37-21-39(31-10-6-29(7-11-31)33-14-16-35-25-57-59(52,53)41(35)19-33)48(45-37)24-44(51)56-18-4-5-28(3)38-22-40(47(46-38)23-43(49)50)32-12-8-30(9-13-32)34-15-17-36-26-58-60(54,55)42(36)20-34/h5-17,19-22,27H,4,18,23-26H2,1-3H3,(H,49,50).
What are the key properties of 2-[5-[4-(1,1-dioxo-3H-2,1λ6-benzoxathiol-6-yl)phenyl]-3-[5-[2-[5-[4-(1,1-dioxo-3H-2,1λ6-benzoxathiol-6-yl)phenyl]-3-propan-2-ylpyrazol-1-yl]acetyl]oxypent-2-en-2-yl]pyrazol-1-yl]acetic acid?
2-[5-[4-(1,1-dioxo-3H-2,1λ6-benzoxathiol-6-yl)phenyl]-3-[5-[2-[5-[4-(1,1-dioxo-3H-2,1λ6-benzoxathiol-6-yl)phenyl]-3-propan-2-ylpyrazol-1-yl]acetyl]oxypent-2-en-2-yl]pyrazol-1-yl]acetic acid has a molecular weight of 848.96 g/mol, XLogP of 7.43, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-(1,1-dioxo-3H-2,1λ6-benzoxathiol-6-yl)phenyl]-3-[5-[2-[5-[4-(1,1-dioxo-3H-2,1λ6-benzoxathiol-6-yl)phenyl]-3-propan-2-ylpyrazol-1-yl]acetyl]oxypent-2-en-2-yl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 123312495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).