tert-butyl 2-[(5Z)-5-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

C19H22ClNO6S — CID 17046969

IUPACtert-butyl 2-[(5Z)-5-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCCOc1cc(/C=C2\SC(=O)N(CC(=O)OC(C)(C)C)C2=O)c(Cl)cc1OC
InChIInChI=1S/C19H22ClNO6S/c1-6-26-14-7-11(12(20)9-13(14)25-5)8-15-17(23)21(18(24)28-15)10-16(22)27-19(2,3)4/h7-9H,6,10H2,1-5H3/b15-8-
InChIKeyHLPWBWFMVBBBOD-NVNXTCNLSA-N
MW427.91 g/mol
LogP4.13
Rot. Bonds6

About tert-butyl 2-[(5Z)-5-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

tert-butyl 2-[(5Z)-5-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 17046969) has the molecular formula C19H22ClNO6S and a molecular weight of 427.91 g/mol. Its IUPAC name is tert-butyl 2-[(5Z)-5-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(5Z)-5-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
PubChem CID17046969
Molecular FormulaC19H22ClNO6S
Molecular Weight427.91 g/mol
Exact Mass427.09
IUPAC Nametert-butyl 2-[(5Z)-5-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCCOc1cc(/C=C2\SC(=O)N(CC(=O)OC(C)(C)C)C2=O)c(Cl)cc1OC
InChIInChI=1S/C19H22ClNO6S/c1-6-26-14-7-11(12(20)9-13(14)25-5)8-15-17(23)21(18(24)28-15)10-16(22)27-19(2,3)4/h7-9H,6,10H2,1-5H3/b15-8-
InChIKeyHLPWBWFMVBBBOD-NVNXTCNLSA-N
XLogP4.13
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.91
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

5-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 4686625
(5E)-5-[(2-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 126155036
tert-butyl 2-[(5E)-5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 6490505
tert-butyl 2-[5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 73360786
tert-butyl 2-[(5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 6490507
tert-butyl 2-[5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 4236455
(5Z)-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione
CID 126208101
tert-butyl 2-[(5E)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 6490584
(5E)-3-[(2S)-butan-2-yl]-5-[(2-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126019928
tert-butyl 2-[(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 6490508
tert-butyl 2-[5-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 5115059
tert-butyl 2-[(5E)-5-[[2-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 6490555

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(5Z)-5-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of tert-butyl 2-[(5Z)-5-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 17046969) is tert-butyl 2-[(5Z)-5-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(5Z)-5-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[(5Z)-5-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is CCOc1cc(/C=C2\SC(=O)N(CC(=O)OC(C)(C)C)C2=O)c(Cl)cc1OC.
What is the InChIKey of tert-butyl 2-[(5Z)-5-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The InChIKey is HLPWBWFMVBBBOD-NVNXTCNLSA-N. The full InChI is InChI=1S/C19H22ClNO6S/c1-6-26-14-7-11(12(20)9-13(14)25-5)8-15-17(23)21(18(24)28-15)10-16(22)27-19(2,3)4/h7-9H,6,10H2,1-5H3/b15-8-.
What are the key properties of tert-butyl 2-[(5Z)-5-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
tert-butyl 2-[(5Z)-5-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 427.91 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(5Z)-5-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 17046969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).