ethyl 4-[[2-[3-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetyl]amino]benzoate

C23H19N3O5S2 — CID 3698270

IUPACethyl 4-[[2-[3-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN2C(=O)C(=C3SC(=S)N(C)C3=O)c3ccccc32)cc1
InChIInChI=1S/C23H19N3O5S2/c1-3-31-22(30)13-8-10-14(11-9-13)24-17(27)12-26-16-7-5-4-6-15(16)18(20(26)28)19-21(29)25(2)23(32)33-19/h4-11H,3,12H2,1-2H3,(H,24,27)
InChIKeyUAOIFPPTDPNVNB-UHFFFAOYSA-N
MW481.56 g/mol
LogP3.05
Rot. Bonds5

About ethyl 4-[[2-[3-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetyl]amino]benzoate

ethyl 4-[[2-[3-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetyl]amino]benzoate (PubChem CID 3698270) has the molecular formula C23H19N3O5S2 and a molecular weight of 481.56 g/mol. Its IUPAC name is ethyl 4-[[2-[3-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[3-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetyl]amino]benzoate
PubChem CID3698270
Molecular FormulaC23H19N3O5S2
Molecular Weight481.56 g/mol
Exact Mass481.08
IUPAC Nameethyl 4-[[2-[3-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN2C(=O)C(=C3SC(=S)N(C)C3=O)c3ccccc32)cc1
InChIInChI=1S/C23H19N3O5S2/c1-3-31-22(30)13-8-10-14(11-9-13)24-17(27)12-26-16-7-5-4-6-15(16)18(20(26)28)19-21(29)25(2)23(32)33-19/h4-11H,3,12H2,1-2H3,(H,24,27)
InChIKeyUAOIFPPTDPNVNB-UHFFFAOYSA-N
XLogP3.05
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 53.05
H-Bond Donors ≤ 51
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[2-[(3Z)-3-[3-[(2R)-butan-2-yl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetyl]amino]benzoate
CID 27349575
ethyl 4-[[2-[(3Z)-3-[3-[(2R)-2-ethylhexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetyl]amino]benzoate
CID 98143090
N-(3,4-dimethylphenyl)-2-[3-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetamide
CID 3588848
N-(4-fluorophenyl)-2-[2-oxo-3-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetamide
CID 1328026
N-(4-fluorophenyl)-2-[2-oxo-3-(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetamide
CID 3835633
2-[3-[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-phenylacetamide
CID 3725800
N-(4-chlorophenyl)-2-[3-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetamide
CID 3414282
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
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
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 4-[[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]benzoate
CID 1083001
ethyl 4-[4-[5-[3-[4-(4-ethoxycarbonylanilino)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoate
CID 3828768

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[3-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[3-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetyl]amino]benzoate (CID 3698270) is ethyl 4-[[2-[3-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[3-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[3-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CN2C(=O)C(=C3SC(=S)N(C)C3=O)c3ccccc32)cc1.
What is the InChIKey of ethyl 4-[[2-[3-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetyl]amino]benzoate?
The InChIKey is UAOIFPPTDPNVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O5S2/c1-3-31-22(30)13-8-10-14(11-9-13)24-17(27)12-26-16-7-5-4-6-15(16)18(20(26)28)19-21(29)25(2)23(32)33-19/h4-11H,3,12H2,1-2H3,(H,24,27).
What are the key properties of ethyl 4-[[2-[3-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetyl]amino]benzoate?
ethyl 4-[[2-[3-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetyl]amino]benzoate has a molecular weight of 481.56 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[3-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 3698270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).