2-[(3Z)-3-[3-(2,6-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid

C21H16N2O4S2 — CID 18838982

IUPAC2-[(3Z)-3-[3-(2,6-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid
SMILESCc1cccc(C)c1N1C(=O)/C(=C2/C(=O)N(CC(=O)O)c3ccccc32)SC1=S
InChIInChI=1S/C21H16N2O4S2/c1-11-6-5-7-12(2)17(11)23-20(27)18(29-21(23)28)16-13-8-3-4-9-14(13)22(19(16)26)10-15(24)25/h3-9H,10H2,1-2H3,(H,24,25)/b18-16-
InChIKeyIYHVSXBJBYMEEJ-VLGSPTGOSA-N
MW424.50 g/mol
LogP3.51
Rot. Bonds3

About 2-[(3Z)-3-[3-(2,6-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid

2-[(3Z)-3-[3-(2,6-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid (PubChem CID 18838982) has the molecular formula C21H16N2O4S2 and a molecular weight of 424.50 g/mol. Its IUPAC name is 2-[(3Z)-3-[3-(2,6-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3Z)-3-[3-(2,6-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid
PubChem CID18838982
Molecular FormulaC21H16N2O4S2
Molecular Weight424.50 g/mol
Exact Mass424.06
IUPAC Name2-[(3Z)-3-[3-(2,6-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid
SMILESCc1cccc(C)c1N1C(=O)/C(=C2/C(=O)N(CC(=O)O)c3ccccc32)SC1=S
InChIInChI=1S/C21H16N2O4S2/c1-11-6-5-7-12(2)17(11)23-20(27)18(29-21(23)28)16-13-8-3-4-9-14(13)22(19(16)26)10-15(24)25/h3-9H,10H2,1-2H3,(H,24,25)/b18-16-
InChIKeyIYHVSXBJBYMEEJ-VLGSPTGOSA-N
XLogP3.51
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3Z)-3-[3-(2,3-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid
CID 5499479
2-[3-[3-(3-chloro-4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid
CID 5155956
ethyl 2-[(3Z)-3-[3-(2,3-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetate
CID 5499475
2-[5-[1-(carboxymethyl)-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 3535432
5-[1-(diethylaminomethyl)-2-oxoindol-3-ylidene]-3-(2,3-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4048326
2-[(3Z)-3-[3-(3-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid
CID 18836777
methyl 2-[(3Z)-3-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetate
CID 19168275
2-[5-[1-[2-(3-methylanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 3864558
3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-(1-ethyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3699555
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
3-[(5E)-5-[1-[2-(2,4-dimethylanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 2060779
5-(1-methyl-2-oxoindol-3-ylidene)-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1377522

Frequently Asked Questions

What is the IUPAC name of 2-[(3Z)-3-[3-(2,6-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid?
The IUPAC name of 2-[(3Z)-3-[3-(2,6-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid (CID 18838982) is 2-[(3Z)-3-[3-(2,6-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid.
What is the SMILES notation for 2-[(3Z)-3-[3-(2,6-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid?
The canonical SMILES for 2-[(3Z)-3-[3-(2,6-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid is Cc1cccc(C)c1N1C(=O)/C(=C2/C(=O)N(CC(=O)O)c3ccccc32)SC1=S.
What is the InChIKey of 2-[(3Z)-3-[3-(2,6-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid?
The InChIKey is IYHVSXBJBYMEEJ-VLGSPTGOSA-N. The full InChI is InChI=1S/C21H16N2O4S2/c1-11-6-5-7-12(2)17(11)23-20(27)18(29-21(23)28)16-13-8-3-4-9-14(13)22(19(16)26)10-15(24)25/h3-9H,10H2,1-2H3,(H,24,25)/b18-16-.
What are the key properties of 2-[(3Z)-3-[3-(2,6-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid?
2-[(3Z)-3-[3-(2,6-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid has a molecular weight of 424.50 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z)-3-[3-(2,6-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid is sourced from PubChem (CID 18838982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).