methyl 4-[[3-[(3-ethyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate

C27H24N2O4S — CID 5218107

IUPACmethyl 4-[[3-[(3-ethyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate
SMILESCCN1C(=O)C(=Cc2cccc(OCc3ccc(C(=O)OC)cc3)c2)S/C1=N\c1ccccc1
InChIInChI=1S/C27H24N2O4S/c1-3-29-25(30)24(34-27(29)28-22-9-5-4-6-10-22)17-20-8-7-11-23(16-20)33-18-19-12-14-21(15-13-19)26(31)32-2/h4-17H,3,18H2,1-2H3/b24-17?,28-27-
InChIKeyVJOBAZRPPXQFPN-VFFGVJMWSA-N
MW472.57 g/mol
LogP5.68
Rot. Bonds7

About methyl 4-[[3-[(3-ethyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate

methyl 4-[[3-[(3-ethyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate (PubChem CID 5218107) has the molecular formula C27H24N2O4S and a molecular weight of 472.57 g/mol. Its IUPAC name is methyl 4-[[3-[(3-ethyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-[(3-ethyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate
PubChem CID5218107
Molecular FormulaC27H24N2O4S
Molecular Weight472.57 g/mol
Exact Mass472.15
IUPAC Namemethyl 4-[[3-[(3-ethyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate
SMILESCCN1C(=O)C(=Cc2cccc(OCc3ccc(C(=O)OC)cc3)c2)S/C1=N\c1ccccc1
InChIInChI=1S/C27H24N2O4S/c1-3-29-25(30)24(34-27(29)28-22-9-5-4-6-10-22)17-20-8-7-11-23(16-20)33-18-19-12-14-21(15-13-19)26(31)32-2/h4-17H,3,18H2,1-2H3/b24-17?,28-27-
InChIKeyVJOBAZRPPXQFPN-VFFGVJMWSA-N
XLogP5.68
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.57
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[[3-[(3-ethyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate with MolForge

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Related Compounds

2-[3-[(E)-(3-ethyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
CID 9484721
5-[(3-ethoxyphenyl)methylidene]-3-ethyl-2-phenylimino-1,3-thiazolidin-4-one
CID 1233179
methyl 4-[[5-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 4013289
2-[3-[(E)-[3-ethyl-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 9484569
methyl 4-[[(5E)-5-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 6088066
4-[[4-[(Z)-[2-(4-carboxyphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 21228476
3-[[(5E)-3-ethyl-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6209091
(5E)-3-benzyl-5-[(3-methoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 5289638
3-[[(5Z)-5-[[4-[(4-carboxyphenyl)methoxy]-3-methoxyphenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 21227726
methyl 3-[[5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 4689659
3-[[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18846312
methyl 4-[4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 2791183

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[(3-ethyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate?
The IUPAC name of methyl 4-[[3-[(3-ethyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate (CID 5218107) is methyl 4-[[3-[(3-ethyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate.
What is the SMILES notation for methyl 4-[[3-[(3-ethyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate?
The canonical SMILES for methyl 4-[[3-[(3-ethyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate is CCN1C(=O)C(=Cc2cccc(OCc3ccc(C(=O)OC)cc3)c2)S/C1=N\c1ccccc1.
What is the InChIKey of methyl 4-[[3-[(3-ethyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate?
The InChIKey is VJOBAZRPPXQFPN-VFFGVJMWSA-N. The full InChI is InChI=1S/C27H24N2O4S/c1-3-29-25(30)24(34-27(29)28-22-9-5-4-6-10-22)17-20-8-7-11-23(16-20)33-18-19-12-14-21(15-13-19)26(31)32-2/h4-17H,3,18H2,1-2H3/b24-17?,28-27-.
What are the key properties of methyl 4-[[3-[(3-ethyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate?
methyl 4-[[3-[(3-ethyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate has a molecular weight of 472.57 g/mol, XLogP of 5.68, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[(3-ethyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate is sourced from PubChem (CID 5218107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).