propan-2-yl 2-[2-methoxy-4-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate

C22H22N2O5S — CID 137084855

IUPACpropan-2-yl 2-[2-methoxy-4-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
SMILESCOc1cc(/C=C2/S/C(=N\c3ccccc3)NC2=O)ccc1OCC(=O)OC(C)C
InChIInChI=1S/C22H22N2O5S/c1-14(2)29-20(25)13-28-17-10-9-15(11-18(17)27-3)12-19-21(26)24-22(30-19)23-16-7-5-4-6-8-16/h4-12,14H,13H2,1-3H3,(H,23,24,26)/b19-12+
InChIKeyVLZOFRCKPWGTET-XDHOZWIPSA-N
MW426.49 g/mol
LogP3.92
Rot. Bonds7

About propan-2-yl 2-[2-methoxy-4-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate

propan-2-yl 2-[2-methoxy-4-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate (PubChem CID 137084855) has the molecular formula C22H22N2O5S and a molecular weight of 426.49 g/mol. Its IUPAC name is propan-2-yl 2-[2-methoxy-4-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[2-methoxy-4-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
PubChem CID137084855
Molecular FormulaC22H22N2O5S
Molecular Weight426.49 g/mol
Exact Mass426.12
IUPAC Namepropan-2-yl 2-[2-methoxy-4-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
SMILESCOc1cc(/C=C2/S/C(=N\c3ccccc3)NC2=O)ccc1OCC(=O)OC(C)C
InChIInChI=1S/C22H22N2O5S/c1-14(2)29-20(25)13-28-17-10-9-15(11-18(17)27-3)12-19-21(26)24-22(30-19)23-16-7-5-4-6-8-16/h4-12,14H,13H2,1-3H3,(H,23,24,26)/b19-12+
InChIKeyVLZOFRCKPWGTET-XDHOZWIPSA-N
XLogP3.92
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 53.92
H-Bond Donors ≤ 51
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 propan-2-yl 2-[2-methoxy-4-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate with MolForge

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Launch Full Analysis

Related Compounds

(5Z)-5-[(3-methoxy-4-propoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135841224
ethyl 2-[2-methoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 137035923
2-[4-[(E)-[2-(3-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 135948296
2-[4-[(E)-[2-(3-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 135527207
2-[4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 135547302
[2-methoxy-4-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3,4-dimethoxybenzoate
CID 136747919
2-[2-methoxy-4-[[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide
CID 135497643
2-[2-methoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 137074123
5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135531938
(5E)-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135900936
methyl 2-[2-ethoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 137080577
(5E)-5-[[3-ethoxy-4-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 137071096

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[2-methoxy-4-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate?
The IUPAC name of propan-2-yl 2-[2-methoxy-4-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate (CID 137084855) is propan-2-yl 2-[2-methoxy-4-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate.
What is the SMILES notation for propan-2-yl 2-[2-methoxy-4-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate?
The canonical SMILES for propan-2-yl 2-[2-methoxy-4-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate is COc1cc(/C=C2/S/C(=N\c3ccccc3)NC2=O)ccc1OCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-[2-methoxy-4-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate?
The InChIKey is VLZOFRCKPWGTET-XDHOZWIPSA-N. The full InChI is InChI=1S/C22H22N2O5S/c1-14(2)29-20(25)13-28-17-10-9-15(11-18(17)27-3)12-19-21(26)24-22(30-19)23-16-7-5-4-6-8-16/h4-12,14H,13H2,1-3H3,(H,23,24,26)/b19-12+.
What are the key properties of propan-2-yl 2-[2-methoxy-4-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate?
propan-2-yl 2-[2-methoxy-4-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate has a molecular weight of 426.49 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[2-methoxy-4-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate is sourced from PubChem (CID 137084855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).