ethyl 2-[2-chloro-4-[(Z)-[3-[(4-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate

C22H20ClNO5S — CID 126061101

IUPACethyl 2-[2-chloro-4-[(Z)-[3-[(4-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(/C=C2\SC(=O)N(Cc3ccc(C)cc3)C2=O)cc1Cl
InChIInChI=1S/C22H20ClNO5S/c1-3-28-20(25)13-29-18-9-8-16(10-17(18)23)11-19-21(26)24(22(27)30-19)12-15-6-4-14(2)5-7-15/h4-11H,3,12-13H2,1-2H3/b19-11-
InChIKeyVPTQLMQVDAVFIE-ODLFYWEKSA-N
MW445.92 g/mol
LogP4.83
Rot. Bonds7

About ethyl 2-[2-chloro-4-[(Z)-[3-[(4-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate

ethyl 2-[2-chloro-4-[(Z)-[3-[(4-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (PubChem CID 126061101) has the molecular formula C22H20ClNO5S and a molecular weight of 445.92 g/mol. Its IUPAC name is ethyl 2-[2-chloro-4-[(Z)-[3-[(4-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-chloro-4-[(Z)-[3-[(4-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
PubChem CID126061101
Molecular FormulaC22H20ClNO5S
Molecular Weight445.92 g/mol
Exact Mass445.08
IUPAC Nameethyl 2-[2-chloro-4-[(Z)-[3-[(4-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(/C=C2\SC(=O)N(Cc3ccc(C)cc3)C2=O)cc1Cl
InChIInChI=1S/C22H20ClNO5S/c1-3-28-20(25)13-29-18-9-8-16(10-17(18)23)11-19-21(26)24(22(27)30-19)12-15-6-4-14(2)5-7-15/h4-11H,3,12-13H2,1-2H3/b19-11-
InChIKeyVPTQLMQVDAVFIE-ODLFYWEKSA-N
XLogP4.83
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.92
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 7322183
methyl 2-[2-bromo-4-[(E)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 124663754
ethyl 2-[2,6-dichloro-4-[(E)-[3-[(4-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 1499461
methyl 2-[2-ethoxy-4-[(E)-[3-[(4-iodophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 124642537
ethyl 2-[2-[(E)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4-bromophenoxy]acetate
CID 124663671
ethyl 2-[4-[(E)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate
CID 126251122
5-[(4-ethoxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 3584359
ethyl 2-[2-bromo-4-[(E)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 126071487
2-[4-[(E)-[3-[(4-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 27411362
methyl 2-[(5Z)-5-[[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 1311782
2-[4-[(E)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 124663540
ethyl 2-[5-[(Z)-[3-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 126280690

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-chloro-4-[(Z)-[3-[(4-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[2-chloro-4-[(Z)-[3-[(4-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (CID 126061101) is ethyl 2-[2-chloro-4-[(Z)-[3-[(4-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-chloro-4-[(Z)-[3-[(4-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-chloro-4-[(Z)-[3-[(4-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is CCOC(=O)COc1ccc(/C=C2\SC(=O)N(Cc3ccc(C)cc3)C2=O)cc1Cl.
What is the InChIKey of ethyl 2-[2-chloro-4-[(Z)-[3-[(4-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
The InChIKey is VPTQLMQVDAVFIE-ODLFYWEKSA-N. The full InChI is InChI=1S/C22H20ClNO5S/c1-3-28-20(25)13-29-18-9-8-16(10-17(18)23)11-19-21(26)24(22(27)30-19)12-15-6-4-14(2)5-7-15/h4-11H,3,12-13H2,1-2H3/b19-11-.
What are the key properties of ethyl 2-[2-chloro-4-[(Z)-[3-[(4-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
ethyl 2-[2-chloro-4-[(Z)-[3-[(4-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate has a molecular weight of 445.92 g/mol, XLogP of 4.83, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-chloro-4-[(Z)-[3-[(4-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 126061101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).