ethyl 2-[3-[(E)-[3-methyl-2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate

C22H22N2O4S — CID 9486813

IUPACethyl 2-[3-[(E)-[3-methyl-2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1cccc(/C=C2/S/C(=N\c3ccccc3C)N(C)C2=O)c1
InChIInChI=1S/C22H22N2O4S/c1-4-27-20(25)14-28-17-10-7-9-16(12-17)13-19-21(26)24(3)22(29-19)23-18-11-6-5-8-15(18)2/h5-13H,4,14H2,1-3H3/b19-13+,23-22-
InChIKeyWOOOVWUSFJUQRV-NMSSZPRHSA-N
MW410.50 g/mol
LogP4.17
Rot. Bonds6

About ethyl 2-[3-[(E)-[3-methyl-2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate

ethyl 2-[3-[(E)-[3-methyl-2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (PubChem CID 9486813) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is ethyl 2-[3-[(E)-[3-methyl-2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[(E)-[3-methyl-2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
PubChem CID9486813
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Nameethyl 2-[3-[(E)-[3-methyl-2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1cccc(/C=C2/S/C(=N\c3ccccc3C)N(C)C2=O)c1
InChIInChI=1S/C22H22N2O4S/c1-4-27-20(25)14-28-17-10-7-9-16(12-17)13-19-21(26)24(3)22(29-19)23-18-11-6-5-8-15(18)2/h5-13H,4,14H2,1-3H3/b19-13+,23-22-
InChIKeyWOOOVWUSFJUQRV-NMSSZPRHSA-N
XLogP4.17
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.17
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 ethyl 2-[3-[(E)-[3-methyl-2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate with MolForge

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Related Compounds

ethyl 2-[3-[(E)-[2-(2-fluorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 9485585
2-[3-[(E)-[2-(2-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 9486202
(5E)-5-[(3,4-diethoxyphenyl)methylidene]-3-methyl-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 9486781
2-[3-[(Z)-[2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 7317956
(5E)-3-methyl-2-(2-methylphenyl)imino-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 9486785
2-[[(5Z)-5-[[3-(2-carboxyethoxy)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 27435233
2-[3-[(E)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 9485082
3-[[(5E)-5-[(3-ethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 126067609
ethyl 3-[[3-methyl-4-oxo-5-[(3-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 4554693
(5E)-5-[(4-bromophenyl)methylidene]-3-methyl-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 9486839
2-[[(5Z)-3-methyl-5-[(3-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 27435117
(5E)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-3-methyl-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 9486853

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(E)-[3-methyl-2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[3-[(E)-[3-methyl-2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (CID 9486813) is ethyl 2-[3-[(E)-[3-methyl-2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[3-[(E)-[3-methyl-2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[3-[(E)-[3-methyl-2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is CCOC(=O)COc1cccc(/C=C2/S/C(=N\c3ccccc3C)N(C)C2=O)c1.
What is the InChIKey of ethyl 2-[3-[(E)-[3-methyl-2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
The InChIKey is WOOOVWUSFJUQRV-NMSSZPRHSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-4-27-20(25)14-28-17-10-7-9-16(12-17)13-19-21(26)24(3)22(29-19)23-18-11-6-5-8-15(18)2/h5-13H,4,14H2,1-3H3/b19-13+,23-22-.
What are the key properties of ethyl 2-[3-[(E)-[3-methyl-2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
ethyl 2-[3-[(E)-[3-methyl-2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate has a molecular weight of 410.50 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(E)-[3-methyl-2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 9486813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).