methyl 3-[[3-ethyl-5-[[4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

C23H22N2O6S — CID 5170954

IUPACmethyl 3-[[3-ethyl-5-[[4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESCCN1C(=O)C(=Cc2ccc(OCC(=O)OC)cc2)S/C1=N\c1cccc(C(=O)OC)c1
InChIInChI=1S/C23H22N2O6S/c1-4-25-21(27)19(12-15-8-10-18(11-9-15)31-14-20(26)29-2)32-23(25)24-17-7-5-6-16(13-17)22(28)30-3/h5-13H,4,14H2,1-3H3/b19-12?,24-23-
InChIKeyZHOHXMFWFBDRPH-GFBQTJARSA-N
MW454.50 g/mol
LogP3.65
Rot. Bonds7

About methyl 3-[[3-ethyl-5-[[4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

methyl 3-[[3-ethyl-5-[[4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 5170954) has the molecular formula C23H22N2O6S and a molecular weight of 454.50 g/mol. Its IUPAC name is methyl 3-[[3-ethyl-5-[[4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-ethyl-5-[[4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
PubChem CID5170954
Molecular FormulaC23H22N2O6S
Molecular Weight454.50 g/mol
Exact Mass454.12
IUPAC Namemethyl 3-[[3-ethyl-5-[[4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESCCN1C(=O)C(=Cc2ccc(OCC(=O)OC)cc2)S/C1=N\c1cccc(C(=O)OC)c1
InChIInChI=1S/C23H22N2O6S/c1-4-25-21(27)19(12-15-8-10-18(11-9-15)31-14-20(26)29-2)32-23(25)24-17-7-5-6-16(13-17)22(28)30-3/h5-13H,4,14H2,1-3H3/b19-12?,24-23-
InChIKeyZHOHXMFWFBDRPH-GFBQTJARSA-N
XLogP3.65
TPSA94.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[3-ethyl-4-oxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 3584077
3-[[(5Z)-5-[[4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-4-oxo-3-propan-2-yl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 71819017
3-[[(5Z)-3-ethyl-5-[[2-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 71818598
ethyl 3-[[5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 3294844
3-[[(5E)-3-ethyl-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6209091
propyl 3-[[(5E)-3-ethyl-5-[(4-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 9485481
methyl 3-[[3-methyl-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 3690645
propyl 3-[[(5E)-5-benzylidene-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 9485476
3-[[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18846312
methyl 2-[4-[[3-(2-ethoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 4207830
methyl 3-[[3-ethyl-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 3472701
methyl 2-[4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126097991

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-ethyl-5-[[4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The IUPAC name of methyl 3-[[3-ethyl-5-[[4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 5170954) is methyl 3-[[3-ethyl-5-[[4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.
What is the SMILES notation for methyl 3-[[3-ethyl-5-[[4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The canonical SMILES for methyl 3-[[3-ethyl-5-[[4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is CCN1C(=O)C(=Cc2ccc(OCC(=O)OC)cc2)S/C1=N\c1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[[3-ethyl-5-[[4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The InChIKey is ZHOHXMFWFBDRPH-GFBQTJARSA-N. The full InChI is InChI=1S/C23H22N2O6S/c1-4-25-21(27)19(12-15-8-10-18(11-9-15)31-14-20(26)29-2)32-23(25)24-17-7-5-6-16(13-17)22(28)30-3/h5-13H,4,14H2,1-3H3/b19-12?,24-23-.
What are the key properties of methyl 3-[[3-ethyl-5-[[4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
methyl 3-[[3-ethyl-5-[[4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 454.50 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-ethyl-5-[[4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 5170954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).