acetic acid;tris(2-[(5Z)-5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid)

C86H70F3N9O17S9 — CID 163330175

IUPACacetic acid;tris(2-[(5Z)-5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid)
SMILESCC(=O)O.O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3F)cc2)SC(=S)N1CCS(=O)(=O)O.O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3F)cc2)SC(=S)N1CCS(=O)(=O)O.O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3F)cc2)SC(=S)N1CCS(=O)(=O)O
InChIInChI=1S/3C28H22FN3O5S3.C2H4O2/c3*29-24-9-5-4-6-20(24)18-37-23-12-10-19(11-13-23)26-21(17-32(30-26)22-7-2-1-3-8-22)16-25-27(33)31(28(38)39-25)14-15-40(34,35)36;1-2(3)4/h3*1-13,16-17H,14-15,18H2,(H,34,35,36);1H3,(H,3,4)/b3*25-16-;
InChIKeyICJAOLUSAZCKBI-CDPDPTKHSA-N
MW1847.15 g/mol
LogP16.13
Rot. Bonds27

About acetic acid;tris(2-[(5Z)-5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid)

acetic acid;tris(2-[(5Z)-5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid) (PubChem CID 163330175) has the molecular formula C86H70F3N9O17S9 and a molecular weight of 1847.15 g/mol. Its IUPAC name is acetic acid;tris(2-[(5Z)-5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid).

Molecular Properties

Compound Nameacetic acid;tris(2-[(5Z)-5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid)
PubChem CID163330175
Molecular FormulaC86H70F3N9O17S9
Molecular Weight1847.15 g/mol
Exact Mass1845.23
IUPAC Nameacetic acid;tris(2-[(5Z)-5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid)
SMILESCC(=O)O.O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3F)cc2)SC(=S)N1CCS(=O)(=O)O.O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3F)cc2)SC(=S)N1CCS(=O)(=O)O.O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3F)cc2)SC(=S)N1CCS(=O)(=O)O
InChIInChI=1S/3C28H22FN3O5S3.C2H4O2/c3*29-24-9-5-4-6-20(24)18-37-23-12-10-19(11-13-23)26-21(17-32(30-26)22-7-2-1-3-8-22)16-25-27(33)31(28(38)39-25)14-15-40(34,35)36;1-2(3)4/h3*1-13,16-17H,14-15,18H2,(H,34,35,36);1H3,(H,3,4)/b3*25-16-;
InChIKeyICJAOLUSAZCKBI-CDPDPTKHSA-N
XLogP16.13
TPSA342.49 Ų
H-Bond Donors4
H-Bond Acceptors25
Rotatable Bonds27
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001847.15
LogP ≤ 516.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetic acid;tris(2-[(5Z)-5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid)?
The IUPAC name of acetic acid;tris(2-[(5Z)-5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid) (CID 163330175) is acetic acid;tris(2-[(5Z)-5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid).
What is the SMILES notation for acetic acid;tris(2-[(5Z)-5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid)?
The canonical SMILES for acetic acid;tris(2-[(5Z)-5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid) is CC(=O)O.O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3F)cc2)SC(=S)N1CCS(=O)(=O)O.O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3F)cc2)SC(=S)N1CCS(=O)(=O)O.O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3F)cc2)SC(=S)N1CCS(=O)(=O)O.
What is the InChIKey of acetic acid;tris(2-[(5Z)-5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid)?
The InChIKey is ICJAOLUSAZCKBI-CDPDPTKHSA-N. The full InChI is InChI=1S/3C28H22FN3O5S3.C2H4O2/c3*29-24-9-5-4-6-20(24)18-37-23-12-10-19(11-13-23)26-21(17-32(30-26)22-7-2-1-3-8-22)16-25-27(33)31(28(38)39-25)14-15-40(34,35)36;1-2(3)4/h3*1-13,16-17H,14-15,18H2,(H,34,35,36);1H3,(H,3,4)/b3*25-16-;.
What are the key properties of acetic acid;tris(2-[(5Z)-5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid)?
acetic acid;tris(2-[(5Z)-5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid) has a molecular weight of 1847.15 g/mol, XLogP of 16.13, 27 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;tris(2-[(5Z)-5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid) is sourced from PubChem (CID 163330175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).