methyl 4-[[5-(2-methoxy-2-oxoethylidene)-4-oxo-3-propan-2-yl-1,3-thiazolidin-2-ylidene]amino]benzoate

C17H18N2O5S — CID 4002292

IUPACmethyl 4-[[5-(2-methoxy-2-oxoethylidene)-4-oxo-3-propan-2-yl-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESCOC(=O)C=C1S/C(=N\c2ccc(C(=O)OC)cc2)N(C(C)C)C1=O
InChIInChI=1S/C17H18N2O5S/c1-10(2)19-15(21)13(9-14(20)23-3)25-17(19)18-12-7-5-11(6-8-12)16(22)24-4/h5-10H,1-4H3/b13-9?,18-17-
InChIKeyBAAMETQLFQMZTH-NNVVTTAXSA-N
MW362.41 g/mol
LogP2.50
Rot. Bonds4

About methyl 4-[[5-(2-methoxy-2-oxoethylidene)-4-oxo-3-propan-2-yl-1,3-thiazolidin-2-ylidene]amino]benzoate

methyl 4-[[5-(2-methoxy-2-oxoethylidene)-4-oxo-3-propan-2-yl-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 4002292) has the molecular formula C17H18N2O5S and a molecular weight of 362.41 g/mol. Its IUPAC name is methyl 4-[[5-(2-methoxy-2-oxoethylidene)-4-oxo-3-propan-2-yl-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-(2-methoxy-2-oxoethylidene)-4-oxo-3-propan-2-yl-1,3-thiazolidin-2-ylidene]amino]benzoate
PubChem CID4002292
Molecular FormulaC17H18N2O5S
Molecular Weight362.41 g/mol
Exact Mass362.09
IUPAC Namemethyl 4-[[5-(2-methoxy-2-oxoethylidene)-4-oxo-3-propan-2-yl-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESCOC(=O)C=C1S/C(=N\c2ccc(C(=O)OC)cc2)N(C(C)C)C1=O
InChIInChI=1S/C17H18N2O5S/c1-10(2)19-15(21)13(9-14(20)23-3)25-17(19)18-12-7-5-11(6-8-12)16(22)24-4/h5-10H,1-4H3/b13-9?,18-17-
InChIKeyBAAMETQLFQMZTH-NNVVTTAXSA-N
XLogP2.50
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[[5-(2-methoxy-2-oxoethylidene)-4-oxo-3-propan-2-yl-1,3-thiazolidin-2-ylidene]amino]benzoate with MolForge

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Related Compounds

methyl 4-[[(5E)-3-benzyl-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 21231926
ethyl 4-[[3-benzyl-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 4033933
methyl 4-[[(5Z)-3-methyl-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 6388617
methyl 4-[(2-oxo-1-propan-2-ylindol-3-ylidene)amino]benzoate
CID 23880170
4-[[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 7318811
methyl 4-[[(5E)-3-methyl-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 9485316
2-[(5Z)-5-(2-anilino-2-oxoethylidene)-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]propanoic acid
CID 56677026
methyl (2Z)-2-[2-(3,4-difluorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 17382451
methyl 4-[[(5E)-5-[(3-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 6144938
methyl 2-[2-(3-chloro-4-fluorophenyl)imino-3-(3-methylbutyl)-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 5136846
methyl (2E)-2-[3-[(4-fluorophenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]acetate
CID 7323961
methyl 4-[(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoate
CID 3151894

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-(2-methoxy-2-oxoethylidene)-4-oxo-3-propan-2-yl-1,3-thiazolidin-2-ylidene]amino]benzoate?
The IUPAC name of methyl 4-[[5-(2-methoxy-2-oxoethylidene)-4-oxo-3-propan-2-yl-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 4002292) is methyl 4-[[5-(2-methoxy-2-oxoethylidene)-4-oxo-3-propan-2-yl-1,3-thiazolidin-2-ylidene]amino]benzoate.
What is the SMILES notation for methyl 4-[[5-(2-methoxy-2-oxoethylidene)-4-oxo-3-propan-2-yl-1,3-thiazolidin-2-ylidene]amino]benzoate?
The canonical SMILES for methyl 4-[[5-(2-methoxy-2-oxoethylidene)-4-oxo-3-propan-2-yl-1,3-thiazolidin-2-ylidene]amino]benzoate is COC(=O)C=C1S/C(=N\c2ccc(C(=O)OC)cc2)N(C(C)C)C1=O.
What is the InChIKey of methyl 4-[[5-(2-methoxy-2-oxoethylidene)-4-oxo-3-propan-2-yl-1,3-thiazolidin-2-ylidene]amino]benzoate?
The InChIKey is BAAMETQLFQMZTH-NNVVTTAXSA-N. The full InChI is InChI=1S/C17H18N2O5S/c1-10(2)19-15(21)13(9-14(20)23-3)25-17(19)18-12-7-5-11(6-8-12)16(22)24-4/h5-10H,1-4H3/b13-9?,18-17-.
What are the key properties of methyl 4-[[5-(2-methoxy-2-oxoethylidene)-4-oxo-3-propan-2-yl-1,3-thiazolidin-2-ylidene]amino]benzoate?
methyl 4-[[5-(2-methoxy-2-oxoethylidene)-4-oxo-3-propan-2-yl-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 362.41 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-(2-methoxy-2-oxoethylidene)-4-oxo-3-propan-2-yl-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 4002292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).