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

C23H22N2O7S3 — CID 45047422

IUPACacetic acid;2-[(5Z)-5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid
SMILESCC(=O)O.Cc1ccc(CN2C(=O)/C(=C3\SC(=S)N(CCS(=O)(=O)O)C3=O)c3ccccc32)cc1
InChIInChI=1S/C21H18N2O5S3.C2H4O2/c1-13-6-8-14(9-7-13)12-23-16-5-3-2-4-15(16)17(19(23)24)18-20(25)22(21(29)30-18)10-11-31(26,27)28;1-2(3)4/h2-9H,10-12H2,1H3,(H,26,27,28);1H3,(H,3,4)/b18-17-;
InChIKeyVTBZACIBRXLVGK-YBFBCAGJSA-N
MW534.64 g/mol
LogP3.09
Rot. Bonds5

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

acetic acid;2-[(5Z)-5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid (PubChem CID 45047422) has the molecular formula C23H22N2O7S3 and a molecular weight of 534.64 g/mol. Its IUPAC name is acetic acid;2-[(5Z)-5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid.

Molecular Properties

Compound Nameacetic acid;2-[(5Z)-5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid
PubChem CID45047422
Molecular FormulaC23H22N2O7S3
Molecular Weight534.64 g/mol
Exact Mass534.06
IUPAC Nameacetic acid;2-[(5Z)-5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid
SMILESCC(=O)O.Cc1ccc(CN2C(=O)/C(=C3\SC(=S)N(CCS(=O)(=O)O)C3=O)c3ccccc32)cc1
InChIInChI=1S/C21H18N2O5S3.C2H4O2/c1-13-6-8-14(9-7-13)12-23-16-5-3-2-4-15(16)17(19(23)24)18-20(25)22(21(29)30-18)10-11-31(26,27)28;1-2(3)4/h2-9H,10-12H2,1H3,(H,26,27,28);1H3,(H,3,4)/b18-17-;
InChIKeyVTBZACIBRXLVGK-YBFBCAGJSA-N
XLogP3.09
TPSA132.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.64
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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;2-[(5Z)-5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid?
The IUPAC name of 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) is acetic acid;2-[(5Z)-5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid.
What is the SMILES notation for acetic acid;2-[(5Z)-5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid?
The canonical SMILES for acetic acid;2-[(5Z)-5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid is CC(=O)O.Cc1ccc(CN2C(=O)/C(=C3\SC(=S)N(CCS(=O)(=O)O)C3=O)c3ccccc32)cc1.
What is the InChIKey of acetic acid;2-[(5Z)-5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid?
The InChIKey is VTBZACIBRXLVGK-YBFBCAGJSA-N. The full InChI is InChI=1S/C21H18N2O5S3.C2H4O2/c1-13-6-8-14(9-7-13)12-23-16-5-3-2-4-15(16)17(19(23)24)18-20(25)22(21(29)30-18)10-11-31(26,27)28;1-2(3)4/h2-9H,10-12H2,1H3,(H,26,27,28);1H3,(H,3,4)/b18-17-;.
What are the key properties of acetic acid;2-[(5Z)-5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid?
acetic acid;2-[(5Z)-5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid has a molecular weight of 534.64 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-[(5Z)-5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid is sourced from PubChem (CID 45047422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).