methyl 2-[4-[(E)-(3-butan-2-yl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2,6-dichlorophenoxy]acetate

C17H17Cl2NO5S — CID 6374437

IUPACmethyl 2-[4-[(E)-(3-butan-2-yl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2,6-dichlorophenoxy]acetate
SMILESCCC(C)N1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)OC)c(Cl)c2)C1=O
InChIInChI=1S/C17H17Cl2NO5S/c1-4-9(2)20-16(22)13(26-17(20)23)7-10-5-11(18)15(12(19)6-10)25-8-14(21)24-3/h5-7,9H,4,8H2,1-3H3/b13-7+
InChIKeyOFDDERINUMZHRY-NTUHNPAUSA-N
MW418.30 g/mol
LogP4.38
Rot. Bonds6

About methyl 2-[4-[(E)-(3-butan-2-yl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2,6-dichlorophenoxy]acetate

methyl 2-[4-[(E)-(3-butan-2-yl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2,6-dichlorophenoxy]acetate (PubChem CID 6374437) has the molecular formula C17H17Cl2NO5S and a molecular weight of 418.30 g/mol. Its IUPAC name is methyl 2-[4-[(E)-(3-butan-2-yl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2,6-dichlorophenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(E)-(3-butan-2-yl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2,6-dichlorophenoxy]acetate
PubChem CID6374437
Molecular FormulaC17H17Cl2NO5S
Molecular Weight418.30 g/mol
Exact Mass417.02
IUPAC Namemethyl 2-[4-[(E)-(3-butan-2-yl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2,6-dichlorophenoxy]acetate
SMILESCCC(C)N1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)OC)c(Cl)c2)C1=O
InChIInChI=1S/C17H17Cl2NO5S/c1-4-9(2)20-16(22)13(26-17(20)23)7-10-5-11(18)15(12(19)6-10)25-8-14(21)24-3/h5-7,9H,4,8H2,1-3H3/b13-7+
InChIKeyOFDDERINUMZHRY-NTUHNPAUSA-N
XLogP4.38
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.30
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(5E)-5-[[3,5-dichloro-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 6393470
ethyl 2-[4-[(Z)-(3-butan-2-yl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-chloro-6-methoxyphenoxy]acetate
CID 22305064
methyl (2R)-2-[(5E)-5-[[3,5-dichloro-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126082042
ethyl 2-[(5Z)-5-[[3-bromo-5-chloro-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 6529071
propan-2-yl 2-[(5E)-5-[[3,5-dichloro-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126103781
(5E)-3-[(2S)-butan-2-yl]-5-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126017856
(5E)-3-[(2R)-butan-2-yl]-5-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126017854
(5E)-3-[(2S)-butan-2-yl]-5-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126023183
methyl (2S)-2-[(5E)-5-[[3,5-dibromo-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126075331
2-[(5E)-5-[[3-chloro-5-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126145339
methyl (2S)-2-[(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126104775
2-[[4-[(E)-[3-[(2S)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-dichlorophenoxy]methyl]benzonitrile
CID 126024366

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(E)-(3-butan-2-yl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2,6-dichlorophenoxy]acetate?
The IUPAC name of methyl 2-[4-[(E)-(3-butan-2-yl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2,6-dichlorophenoxy]acetate (CID 6374437) is methyl 2-[4-[(E)-(3-butan-2-yl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2,6-dichlorophenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[(E)-(3-butan-2-yl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2,6-dichlorophenoxy]acetate?
The canonical SMILES for methyl 2-[4-[(E)-(3-butan-2-yl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2,6-dichlorophenoxy]acetate is CCC(C)N1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)OC)c(Cl)c2)C1=O.
What is the InChIKey of methyl 2-[4-[(E)-(3-butan-2-yl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2,6-dichlorophenoxy]acetate?
The InChIKey is OFDDERINUMZHRY-NTUHNPAUSA-N. The full InChI is InChI=1S/C17H17Cl2NO5S/c1-4-9(2)20-16(22)13(26-17(20)23)7-10-5-11(18)15(12(19)6-10)25-8-14(21)24-3/h5-7,9H,4,8H2,1-3H3/b13-7+.
What are the key properties of methyl 2-[4-[(E)-(3-butan-2-yl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2,6-dichlorophenoxy]acetate?
methyl 2-[4-[(E)-(3-butan-2-yl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2,6-dichlorophenoxy]acetate has a molecular weight of 418.30 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(E)-(3-butan-2-yl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2,6-dichlorophenoxy]acetate is sourced from PubChem (CID 6374437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).