ethyl 2-[(3Z)-2-oxo-3-[4-oxo-3-(pyridine-4-carbonylamino)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]indol-1-yl]acetate

C21H16N4O5S2 — CID 19169480

IUPACethyl 2-[(3Z)-2-oxo-3-[4-oxo-3-(pyridine-4-carbonylamino)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]indol-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)/C(=C2\SC(=S)N(NC(=O)c3ccncc3)C2=O)c2ccccc21
InChIInChI=1S/C21H16N4O5S2/c1-2-30-15(26)11-24-14-6-4-3-5-13(14)16(19(24)28)17-20(29)25(21(31)32-17)23-18(27)12-7-9-22-10-8-12/h3-10H,2,11H2,1H3,(H,23,27)/b17-16-
InChIKeyKMHMXBISXNVNFG-MSUUIHNZSA-N
MW468.52 g/mol
LogP1.91
Rot. Bonds5

About ethyl 2-[(3Z)-2-oxo-3-[4-oxo-3-(pyridine-4-carbonylamino)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]indol-1-yl]acetate

ethyl 2-[(3Z)-2-oxo-3-[4-oxo-3-(pyridine-4-carbonylamino)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]indol-1-yl]acetate (PubChem CID 19169480) has the molecular formula C21H16N4O5S2 and a molecular weight of 468.52 g/mol. Its IUPAC name is ethyl 2-[(3Z)-2-oxo-3-[4-oxo-3-(pyridine-4-carbonylamino)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]indol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3Z)-2-oxo-3-[4-oxo-3-(pyridine-4-carbonylamino)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]indol-1-yl]acetate
PubChem CID19169480
Molecular FormulaC21H16N4O5S2
Molecular Weight468.52 g/mol
Exact Mass468.06
IUPAC Nameethyl 2-[(3Z)-2-oxo-3-[4-oxo-3-(pyridine-4-carbonylamino)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]indol-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)/C(=C2\SC(=S)N(NC(=O)c3ccncc3)C2=O)c2ccccc21
InChIInChI=1S/C21H16N4O5S2/c1-2-30-15(26)11-24-14-6-4-3-5-13(14)16(19(24)28)17-20(29)25(21(31)32-17)23-18(27)12-7-9-22-10-8-12/h3-10H,2,11H2,1H3,(H,23,27)/b17-16-
InChIKeyKMHMXBISXNVNFG-MSUUIHNZSA-N
XLogP1.91
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.52
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

Analyze ethyl 2-[(3Z)-2-oxo-3-[4-oxo-3-(pyridine-4-carbonylamino)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]indol-1-yl]acetate with MolForge

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Related Compounds

N-[5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide
CID 1385855
N-[5-(1-ethyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide
CID 1425025
N-[5-(1-heptyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide
CID 4091179
N-[(5Z)-5-(1-heptyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide
CID 6007556
ethyl 2-[(3Z)-3-[3-(2,3-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetate
CID 5499475
ethyl 2-[5-(1-hexyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 3305454
N-[(5E)-5-(1-methyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 23861760
2-methyl-N-[4-oxo-5-(2-oxo-1-pentylindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 3401390
methyl 2-[5-(1-ethyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 1404766
2-chloro-N-[5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 23905607
propyl 2-[4-oxo-5-(2-oxo-1-propylindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 4180911
N-[5-(1-benzyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 1240181

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3Z)-2-oxo-3-[4-oxo-3-(pyridine-4-carbonylamino)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]indol-1-yl]acetate?
The IUPAC name of ethyl 2-[(3Z)-2-oxo-3-[4-oxo-3-(pyridine-4-carbonylamino)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]indol-1-yl]acetate (CID 19169480) is ethyl 2-[(3Z)-2-oxo-3-[4-oxo-3-(pyridine-4-carbonylamino)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]indol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(3Z)-2-oxo-3-[4-oxo-3-(pyridine-4-carbonylamino)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]indol-1-yl]acetate?
The canonical SMILES for ethyl 2-[(3Z)-2-oxo-3-[4-oxo-3-(pyridine-4-carbonylamino)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]indol-1-yl]acetate is CCOC(=O)CN1C(=O)/C(=C2\SC(=S)N(NC(=O)c3ccncc3)C2=O)c2ccccc21.
What is the InChIKey of ethyl 2-[(3Z)-2-oxo-3-[4-oxo-3-(pyridine-4-carbonylamino)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]indol-1-yl]acetate?
The InChIKey is KMHMXBISXNVNFG-MSUUIHNZSA-N. The full InChI is InChI=1S/C21H16N4O5S2/c1-2-30-15(26)11-24-14-6-4-3-5-13(14)16(19(24)28)17-20(29)25(21(31)32-17)23-18(27)12-7-9-22-10-8-12/h3-10H,2,11H2,1H3,(H,23,27)/b17-16-.
What are the key properties of ethyl 2-[(3Z)-2-oxo-3-[4-oxo-3-(pyridine-4-carbonylamino)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]indol-1-yl]acetate?
ethyl 2-[(3Z)-2-oxo-3-[4-oxo-3-(pyridine-4-carbonylamino)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]indol-1-yl]acetate has a molecular weight of 468.52 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3Z)-2-oxo-3-[4-oxo-3-(pyridine-4-carbonylamino)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]indol-1-yl]acetate is sourced from PubChem (CID 19169480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).