2-[5-[1-[2-(3-methylanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C22H17N3O5S2 — CID 3864558

IUPAC2-[5-[1-[2-(3-methylanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCc1cccc(NC(=O)CN2C(=O)C(=C3SC(=S)N(CC(=O)O)C3=O)c3ccccc32)c1
InChIInChI=1S/C22H17N3O5S2/c1-12-5-4-6-13(9-12)23-16(26)10-24-15-8-3-2-7-14(15)18(20(24)29)19-21(30)25(11-17(27)28)22(31)32-19/h2-9H,10-11H2,1H3,(H,23,26)(H,27,28)
InChIKeyXKCXKEBZTDNOFH-UHFFFAOYSA-N
MW467.53 g/mol
LogP2.64
Rot. Bonds5

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

2-[5-[1-[2-(3-methylanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 3864558) has the molecular formula C22H17N3O5S2 and a molecular weight of 467.53 g/mol. Its IUPAC name is 2-[5-[1-[2-(3-methylanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[1-[2-(3-methylanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID3864558
Molecular FormulaC22H17N3O5S2
Molecular Weight467.53 g/mol
Exact Mass467.06
IUPAC Name2-[5-[1-[2-(3-methylanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCc1cccc(NC(=O)CN2C(=O)C(=C3SC(=S)N(CC(=O)O)C3=O)c3ccccc32)c1
InChIInChI=1S/C22H17N3O5S2/c1-12-5-4-6-13(9-12)23-16(26)10-24-15-8-3-2-7-14(15)18(20(24)29)19-21(30)25(11-17(27)28)22(31)32-19/h2-9H,10-11H2,1H3,(H,23,26)(H,27,28)
InChIKeyXKCXKEBZTDNOFH-UHFFFAOYSA-N
XLogP2.64
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(2R)-2-ethylhexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-(3-methylphenyl)acetamide
CID 41011034
2-[(5Z)-5-[1-[2-(3-chloroanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 6034637
2-[3-[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-phenylacetamide
CID 3725800
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
N-(3,4-dimethylphenyl)-2-[2-oxo-3-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetamide
CID 3803003
2-[(3Z)-3-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-(3-methylphenyl)acetamide
CID 6051650
2-[2-oxo-3-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1390004
2-[2-oxo-3-(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 3805052
N-(3,4-dimethylphenyl)-2-[3-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetamide
CID 3588848
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
3-[5-[1-[2-(4-fluoroanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 3751886
ethyl 2-[(5E)-5-[1-(2-anilino-2-oxoethyl)-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate
CID 87373729

Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-[2-(3-methylanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 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) is 2-[5-[1-[2-(3-methylanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[5-[1-[2-(3-methylanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[5-[1-[2-(3-methylanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is Cc1cccc(NC(=O)CN2C(=O)C(=C3SC(=S)N(CC(=O)O)C3=O)c3ccccc32)c1.
What is the InChIKey of 2-[5-[1-[2-(3-methylanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is XKCXKEBZTDNOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O5S2/c1-12-5-4-6-13(9-12)23-16(26)10-24-15-8-3-2-7-14(15)18(20(24)29)19-21(30)25(11-17(27)28)22(31)32-19/h2-9H,10-11H2,1H3,(H,23,26)(H,27,28).
What are the key properties of 2-[5-[1-[2-(3-methylanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[5-[1-[2-(3-methylanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 467.53 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1-[2-(3-methylanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 3864558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).