ethyl 5-[[5-(2-methoxy-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]-3-(2-oxopropyl)imidazole-4-carboxylate

C21H20N4O6S — CID 1497119

IUPACethyl 5-[[5-(2-methoxy-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]-3-(2-oxopropyl)imidazole-4-carboxylate
SMILESCCOC(=O)c1c(N=C2SC(=CC(=O)OC)C(=O)N2c2ccccc2)ncn1CC(C)=O
InChIInChI=1S/C21H20N4O6S/c1-4-31-20(29)17-18(22-12-24(17)11-13(2)26)23-21-25(14-8-6-5-7-9-14)19(28)15(32-21)10-16(27)30-3/h5-10,12H,4,11H2,1-3H3
InChIKeyVLSJHGGRZFKVGP-UHFFFAOYSA-N
MW456.48 g/mol
LogP2.47
Rot. Bonds7

About ethyl 5-[[5-(2-methoxy-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]-3-(2-oxopropyl)imidazole-4-carboxylate

ethyl 5-[[5-(2-methoxy-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]-3-(2-oxopropyl)imidazole-4-carboxylate (PubChem CID 1497119) has the molecular formula C21H20N4O6S and a molecular weight of 456.48 g/mol. Its IUPAC name is ethyl 5-[[5-(2-methoxy-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]-3-(2-oxopropyl)imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[5-(2-methoxy-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]-3-(2-oxopropyl)imidazole-4-carboxylate
PubChem CID1497119
Molecular FormulaC21H20N4O6S
Molecular Weight456.48 g/mol
Exact Mass456.11
IUPAC Nameethyl 5-[[5-(2-methoxy-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]-3-(2-oxopropyl)imidazole-4-carboxylate
SMILESCCOC(=O)c1c(N=C2SC(=CC(=O)OC)C(=O)N2c2ccccc2)ncn1CC(C)=O
InChIInChI=1S/C21H20N4O6S/c1-4-31-20(29)17-18(22-12-24(17)11-13(2)26)23-21-25(14-8-6-5-7-9-14)19(28)15(32-21)10-16(27)30-3/h5-10,12H,4,11H2,1-3H3
InChIKeyVLSJHGGRZFKVGP-UHFFFAOYSA-N
XLogP2.47
TPSA120.16 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 5-[[5-(2-methoxy-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]-3-(2-oxopropyl)imidazole-4-carboxylate with MolForge

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Related Compounds

ethyl (2Z)-2-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)acetate
CID 102361310
ethyl 3-butyl-5-[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]imidazole-4-carboxylate
CID 6386856
ethyl 5-[(3,4-diphenyl-1,3-thiazol-2-ylidene)amino]-3-(2-oxopropyl)imidazole-4-carboxylate
CID 4873595
ethyl 5-[[(5S)-5-(2-methoxy-2-oxoethyl)-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-3-(2-oxopropyl)imidazole-4-carboxylate
CID 1497126
methyl (2E)-2-[3-(4-chlorophenyl)-4-oxo-2-pyridin-2-ylimino-1,3-thiazolidin-5-ylidene]acetate
CID 6976743
methyl 2-[4-oxo-3-phenyl-2-(2-phenylacetyl)imino-1,3-thiazolidin-5-ylidene]acetate
CID 139669909
ethyl 4-[[3-benzyl-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 4033933
ethyl (2Z)-2-[(2Z)-2-[(4-methylphenyl)sulfonylhydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate
CID 154584437
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylimino]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate
CID 139670007
methyl (2E)-2-[2-(naphthalene-2-carbonylimino)-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate
CID 90668344
methyl (2E)-2-[4-oxo-2-pyridin-2-ylimino-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]acetate
CID 6976738
ethyl 3-ethyl-5-[(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)amino]imidazole-4-carboxylate
CID 4873549

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[5-(2-methoxy-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]-3-(2-oxopropyl)imidazole-4-carboxylate?
The IUPAC name of ethyl 5-[[5-(2-methoxy-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]-3-(2-oxopropyl)imidazole-4-carboxylate (CID 1497119) is ethyl 5-[[5-(2-methoxy-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]-3-(2-oxopropyl)imidazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[[5-(2-methoxy-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]-3-(2-oxopropyl)imidazole-4-carboxylate?
The canonical SMILES for ethyl 5-[[5-(2-methoxy-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]-3-(2-oxopropyl)imidazole-4-carboxylate is CCOC(=O)c1c(N=C2SC(=CC(=O)OC)C(=O)N2c2ccccc2)ncn1CC(C)=O.
What is the InChIKey of ethyl 5-[[5-(2-methoxy-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]-3-(2-oxopropyl)imidazole-4-carboxylate?
The InChIKey is VLSJHGGRZFKVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O6S/c1-4-31-20(29)17-18(22-12-24(17)11-13(2)26)23-21-25(14-8-6-5-7-9-14)19(28)15(32-21)10-16(27)30-3/h5-10,12H,4,11H2,1-3H3.
What are the key properties of ethyl 5-[[5-(2-methoxy-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]-3-(2-oxopropyl)imidazole-4-carboxylate?
ethyl 5-[[5-(2-methoxy-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]-3-(2-oxopropyl)imidazole-4-carboxylate has a molecular weight of 456.48 g/mol, XLogP of 2.47, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[5-(2-methoxy-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]-3-(2-oxopropyl)imidazole-4-carboxylate is sourced from PubChem (CID 1497119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).