propyl 3-[[(5E)-5-benzylidene-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

C22H22N2O3S — CID 9485476

IUPACpropyl 3-[[(5E)-5-benzylidene-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESCCCOC(=O)c1cccc(/N=C2/S/C(=C/c3ccccc3)C(=O)N2CC)c1
InChIInChI=1S/C22H22N2O3S/c1-3-13-27-21(26)17-11-8-12-18(15-17)23-22-24(4-2)20(25)19(28-22)14-16-9-6-5-7-10-16/h5-12,14-15H,3-4,13H2,1-2H3/b19-14+,23-22+
InChIKeyBXUWCKQBPBLENC-OEEVFVCYSA-N
MW394.50 g/mol
LogP4.88
Rot. Bonds6

About propyl 3-[[(5E)-5-benzylidene-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

propyl 3-[[(5E)-5-benzylidene-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 9485476) has the molecular formula C22H22N2O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is propyl 3-[[(5E)-5-benzylidene-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

Compound Namepropyl 3-[[(5E)-5-benzylidene-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
PubChem CID9485476
Molecular FormulaC22H22N2O3S
Molecular Weight394.50 g/mol
Exact Mass394.14
IUPAC Namepropyl 3-[[(5E)-5-benzylidene-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESCCCOC(=O)c1cccc(/N=C2/S/C(=C/c3ccccc3)C(=O)N2CC)c1
InChIInChI=1S/C22H22N2O3S/c1-3-13-27-21(26)17-11-8-12-18(15-17)23-22-24(4-2)20(25)19(28-22)14-16-9-6-5-7-10-16/h5-12,14-15H,3-4,13H2,1-2H3/b19-14+,23-22+
InChIKeyBXUWCKQBPBLENC-OEEVFVCYSA-N
XLogP4.88
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze propyl 3-[[(5E)-5-benzylidene-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate with MolForge

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Related Compounds

propyl 3-[[(5E)-3-ethyl-5-[(4-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 9485481
propyl 3-[[(5E)-3-ethyl-5-(furan-2-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 9485486
ethyl 3-[[5-[(5-bromo-2-propoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 5092078
ethyl 3-[[5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 3294844
methyl 3-[[3-ethyl-5-[[4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 5170954
ethyl 3-[[3-ethyl-5-(furan-2-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 4006204
2-[3-[(E)-(3-ethyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
CID 9484721
3-[[(5Z)-3-ethyl-4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18846366
3-[[(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 21228244
ethyl 3-[[5-[(5-bromo-2-butoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 3906934
3-[[(5Z)-3-ethyl-4-oxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18846344
ethyl 3-[[3-ethyl-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 5109531

Frequently Asked Questions

What is the IUPAC name of propyl 3-[[(5E)-5-benzylidene-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The IUPAC name of propyl 3-[[(5E)-5-benzylidene-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 9485476) is propyl 3-[[(5E)-5-benzylidene-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.
What is the SMILES notation for propyl 3-[[(5E)-5-benzylidene-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The canonical SMILES for propyl 3-[[(5E)-5-benzylidene-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is CCCOC(=O)c1cccc(/N=C2/S/C(=C/c3ccccc3)C(=O)N2CC)c1.
What is the InChIKey of propyl 3-[[(5E)-5-benzylidene-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The InChIKey is BXUWCKQBPBLENC-OEEVFVCYSA-N. The full InChI is InChI=1S/C22H22N2O3S/c1-3-13-27-21(26)17-11-8-12-18(15-17)23-22-24(4-2)20(25)19(28-22)14-16-9-6-5-7-10-16/h5-12,14-15H,3-4,13H2,1-2H3/b19-14+,23-22+.
What are the key properties of propyl 3-[[(5E)-5-benzylidene-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
propyl 3-[[(5E)-5-benzylidene-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 394.50 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-[[(5E)-5-benzylidene-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 9485476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).