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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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).