ethyl 2-[5-bromo-2-methoxy-4-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate

C19H22BrNO7S — CID 126252837

IUPACethyl 2-[5-bromo-2-methoxy-4-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1cc(Br)c(/C=C2/SC(=O)N(CCCOC)C2=O)cc1OC
InChIInChI=1S/C19H22BrNO7S/c1-4-27-17(22)11-28-15-10-13(20)12(8-14(15)26-3)9-16-18(23)21(19(24)29-16)6-5-7-25-2/h8-10H,4-7,11H2,1-3H3/b16-9+
InChIKeyKHKNUDMHIQEPPM-CXUHLZMHSA-N
MW488.36 g/mol
LogP3.47
Rot. Bonds10

About ethyl 2-[5-bromo-2-methoxy-4-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate

ethyl 2-[5-bromo-2-methoxy-4-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (PubChem CID 126252837) has the molecular formula C19H22BrNO7S and a molecular weight of 488.36 g/mol. Its IUPAC name is ethyl 2-[5-bromo-2-methoxy-4-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[5-bromo-2-methoxy-4-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
PubChem CID126252837
Molecular FormulaC19H22BrNO7S
Molecular Weight488.36 g/mol
Exact Mass487.03
IUPAC Nameethyl 2-[5-bromo-2-methoxy-4-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1cc(Br)c(/C=C2/SC(=O)N(CCCOC)C2=O)cc1OC
InChIInChI=1S/C19H22BrNO7S/c1-4-27-17(22)11-28-15-10-13(20)12(8-14(15)26-3)9-16-18(23)21(19(24)29-16)6-5-7-25-2/h8-10H,4-7,11H2,1-3H3/b16-9+
InChIKeyKHKNUDMHIQEPPM-CXUHLZMHSA-N
XLogP3.47
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.36
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-[5-bromo-2-methoxy-4-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate with MolForge

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Related Compounds

ethyl 2-[5-bromo-4-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetate
CID 126229257
(5E)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
CID 126237939
methyl 2-[5-[[2-bromo-4-(2-ethoxy-2-oxoethoxy)-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 3471441
ethyl 2-[5-[[2-bromo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 1320208
2-[5-bromo-2-methoxy-4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 126138110
methyl 2-[5-bromo-4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetate
CID 126102965
(5E)-5-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
CID 126247895
2-[5-bromo-2-ethoxy-4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 126137104
ethyl 2-[5-bromo-2-methoxy-4-[[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 3875033
(5E)-5-[[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
CID 126252480
ethyl 2-[4-[(3-butyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetate
CID 2927365
methyl 2-[4-bromo-2-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126240722

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-bromo-2-methoxy-4-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[5-bromo-2-methoxy-4-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (CID 126252837) is ethyl 2-[5-bromo-2-methoxy-4-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[5-bromo-2-methoxy-4-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[5-bromo-2-methoxy-4-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is CCOC(=O)COc1cc(Br)c(/C=C2/SC(=O)N(CCCOC)C2=O)cc1OC.
What is the InChIKey of ethyl 2-[5-bromo-2-methoxy-4-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
The InChIKey is KHKNUDMHIQEPPM-CXUHLZMHSA-N. The full InChI is InChI=1S/C19H22BrNO7S/c1-4-27-17(22)11-28-15-10-13(20)12(8-14(15)26-3)9-16-18(23)21(19(24)29-16)6-5-7-25-2/h8-10H,4-7,11H2,1-3H3/b16-9+.
What are the key properties of ethyl 2-[5-bromo-2-methoxy-4-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
ethyl 2-[5-bromo-2-methoxy-4-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate has a molecular weight of 488.36 g/mol, XLogP of 3.47, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-bromo-2-methoxy-4-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 126252837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).