acetic acid;tetrakis(11-[(5Z)-5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid)

C122H140N8O18S8 — CID 163330447

IUPACacetic acid;tetrakis(11-[(5Z)-5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid)
SMILESCC(=O)O.Cc1ccc(CN2C(=O)/C(=C3\SC(=S)N(CCCCCCCCCCC(=O)O)C3=O)c3ccccc32)cc1.Cc1ccc(CN2C(=O)/C(=C3\SC(=S)N(CCCCCCCCCCC(=O)O)C3=O)c3ccccc32)cc1.Cc1ccc(CN2C(=O)/C(=C3\SC(=S)N(CCCCCCCCCCC(=O)O)C3=O)c3ccccc32)cc1.Cc1ccc(CN2C(=O)/C(=C3\SC(=S)N(CCCCCCCCCCC(=O)O)C3=O)c3ccccc32)cc1
InChIInChI=1S/4C30H34N2O4S2.C2H4O2/c4*1-21-15-17-22(18-16-21)20-32-24-13-10-9-12-23(24)26(28(32)35)27-29(36)31(30(37)38-27)19-11-7-5-3-2-4-6-8-14-25(33)34;1-2(3)4/h4*9-10,12-13,15-18H,2-8,11,14,19-20H2,1H3,(H,33,34);1H3,(H,3,4)/b4*27-26-;
InChIKeyUSQYNNMWQJXTKK-RDWWIRQUSA-N
MW2263.04 g/mol
LogP26.93
Rot. Bonds52

About acetic acid;tetrakis(11-[(5Z)-5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid)

acetic acid;tetrakis(11-[(5Z)-5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid) (PubChem CID 163330447) has the molecular formula C122H140N8O18S8 and a molecular weight of 2263.04 g/mol. Its IUPAC name is acetic acid;tetrakis(11-[(5Z)-5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid).

Molecular Properties

Compound Nameacetic acid;tetrakis(11-[(5Z)-5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid)
PubChem CID163330447
Molecular FormulaC122H140N8O18S8
Molecular Weight2263.04 g/mol
Exact Mass2260.81
IUPAC Nameacetic acid;tetrakis(11-[(5Z)-5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid)
SMILESCC(=O)O.Cc1ccc(CN2C(=O)/C(=C3\SC(=S)N(CCCCCCCCCCC(=O)O)C3=O)c3ccccc32)cc1.Cc1ccc(CN2C(=O)/C(=C3\SC(=S)N(CCCCCCCCCCC(=O)O)C3=O)c3ccccc32)cc1.Cc1ccc(CN2C(=O)/C(=C3\SC(=S)N(CCCCCCCCCCC(=O)O)C3=O)c3ccccc32)cc1.Cc1ccc(CN2C(=O)/C(=C3\SC(=S)N(CCCCCCCCCCC(=O)O)C3=O)c3ccccc32)cc1
InChIInChI=1S/4C30H34N2O4S2.C2H4O2/c4*1-21-15-17-22(18-16-21)20-32-24-13-10-9-12-23(24)26(28(32)35)27-29(36)31(30(37)38-27)19-11-7-5-3-2-4-6-8-14-25(33)34;1-2(3)4/h4*9-10,12-13,15-18H,2-8,11,14,19-20H2,1H3,(H,33,34);1H3,(H,3,4)/b4*27-26-;
InChIKeyUSQYNNMWQJXTKK-RDWWIRQUSA-N
XLogP26.93
TPSA348.98 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds52
Heavy Atoms156
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002263.04
LogP ≤ 526.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;4-[(5Z)-5-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 45047430
acetic acid;2-[(5Z)-5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid
CID 45047422
(5E)-5-(1-butyl-2-oxoindol-3-ylidene)-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2060114
3-[5-[1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 1324163
6-[(5E)-5-(1-acetyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 2046238
6-[(5Z)-5-(1-acetyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 2046241
(5Z)-3-(3-ethoxypropyl)-5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2139025
(5Z)-5-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6001211
6-[5-[1-[2-(2,5-dimethylanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 3741883
4-[(5E)-5-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 2130942
11-[5-[1-[2-(2-methylanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
CID 3757537
acetic acid;11-[5-[1-[2-(4-fluoroanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
CID 75086704

Frequently Asked Questions

What is the IUPAC name of acetic acid;tetrakis(11-[(5Z)-5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid)?
The IUPAC name of acetic acid;tetrakis(11-[(5Z)-5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid) (CID 163330447) is acetic acid;tetrakis(11-[(5Z)-5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid).
What is the SMILES notation for acetic acid;tetrakis(11-[(5Z)-5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid)?
The canonical SMILES for acetic acid;tetrakis(11-[(5Z)-5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid) is CC(=O)O.Cc1ccc(CN2C(=O)/C(=C3\SC(=S)N(CCCCCCCCCCC(=O)O)C3=O)c3ccccc32)cc1.Cc1ccc(CN2C(=O)/C(=C3\SC(=S)N(CCCCCCCCCCC(=O)O)C3=O)c3ccccc32)cc1.Cc1ccc(CN2C(=O)/C(=C3\SC(=S)N(CCCCCCCCCCC(=O)O)C3=O)c3ccccc32)cc1.Cc1ccc(CN2C(=O)/C(=C3\SC(=S)N(CCCCCCCCCCC(=O)O)C3=O)c3ccccc32)cc1.
What is the InChIKey of acetic acid;tetrakis(11-[(5Z)-5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid)?
The InChIKey is USQYNNMWQJXTKK-RDWWIRQUSA-N. The full InChI is InChI=1S/4C30H34N2O4S2.C2H4O2/c4*1-21-15-17-22(18-16-21)20-32-24-13-10-9-12-23(24)26(28(32)35)27-29(36)31(30(37)38-27)19-11-7-5-3-2-4-6-8-14-25(33)34;1-2(3)4/h4*9-10,12-13,15-18H,2-8,11,14,19-20H2,1H3,(H,33,34);1H3,(H,3,4)/b4*27-26-;.
What are the key properties of acetic acid;tetrakis(11-[(5Z)-5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid)?
acetic acid;tetrakis(11-[(5Z)-5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid) has a molecular weight of 2263.04 g/mol, XLogP of 26.93, 52 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;tetrakis(11-[(5Z)-5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid) is sourced from PubChem (CID 163330447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).