[2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 4-morpholin-4-yl-3-nitrobenzoate

C18H20N4O7S2 — CID 4830777

IUPAC[2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 4-morpholin-4-yl-3-nitrobenzoate
SMILESO=C(COC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)NCCN1C(=O)CSC1=S
InChIInChI=1S/C18H20N4O7S2/c23-15(19-3-4-21-16(24)11-31-18(21)30)10-29-17(25)12-1-2-13(14(9-12)22(26)27)20-5-7-28-8-6-20/h1-2,9H,3-8,10-11H2,(H,19,23)
InChIKeyIQGFWFDJNYUTRG-UHFFFAOYSA-N
MW468.51 g/mol
LogP0.56
Rot. Bonds8

About [2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 4-morpholin-4-yl-3-nitrobenzoate

[2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 4-morpholin-4-yl-3-nitrobenzoate (PubChem CID 4830777) has the molecular formula C18H20N4O7S2 and a molecular weight of 468.51 g/mol. Its IUPAC name is [2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 4-morpholin-4-yl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 4-morpholin-4-yl-3-nitrobenzoate
PubChem CID4830777
Molecular FormulaC18H20N4O7S2
Molecular Weight468.51 g/mol
Exact Mass468.08
IUPAC Name[2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 4-morpholin-4-yl-3-nitrobenzoate
SMILESO=C(COC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)NCCN1C(=O)CSC1=S
InChIInChI=1S/C18H20N4O7S2/c23-15(19-3-4-21-16(24)11-31-18(21)30)10-29-17(25)12-1-2-13(14(9-12)22(26)27)20-5-7-28-8-6-20/h1-2,9H,3-8,10-11H2,(H,19,23)
InChIKeyIQGFWFDJNYUTRG-UHFFFAOYSA-N
XLogP0.56
TPSA131.32 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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CID 4567422
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 29169236
[2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 3-methylbenzoate
CID 2625083
[2-(cyclohexylamino)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7378611
[2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 5092383
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 42965164
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7378426
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 4791635
[2-(2-methoxyethylamino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 7781896
[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 9014079
2-(1,3-dioxoisoindol-2-yl)ethyl 4-morpholin-4-yl-3-nitrobenzoate
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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 4-morpholin-4-yl-3-nitrobenzoate?
The IUPAC name of [2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 4-morpholin-4-yl-3-nitrobenzoate (CID 4830777) is [2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 4-morpholin-4-yl-3-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 4-morpholin-4-yl-3-nitrobenzoate?
The canonical SMILES for [2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 4-morpholin-4-yl-3-nitrobenzoate is O=C(COC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)NCCN1C(=O)CSC1=S.
What is the InChIKey of [2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 4-morpholin-4-yl-3-nitrobenzoate?
The InChIKey is IQGFWFDJNYUTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O7S2/c23-15(19-3-4-21-16(24)11-31-18(21)30)10-29-17(25)12-1-2-13(14(9-12)22(26)27)20-5-7-28-8-6-20/h1-2,9H,3-8,10-11H2,(H,19,23).
What are the key properties of [2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 4-morpholin-4-yl-3-nitrobenzoate?
[2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 4-morpholin-4-yl-3-nitrobenzoate has a molecular weight of 468.51 g/mol, XLogP of 0.56, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 4-morpholin-4-yl-3-nitrobenzoate is sourced from PubChem (CID 4830777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).