ethyl (2Z)-2-[(5E)-3-(2-amino-2-oxoethyl)-5-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate

C20H23BrN2O6S — CID 92938804

IUPACethyl (2Z)-2-[(5E)-3-(2-amino-2-oxoethyl)-5-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
SMILESCCCOc1c(Br)cc(/C=c2/s/c(=C\C(=O)OCC)n(CC(N)=O)c2=O)cc1OC
InChIInChI=1S/C20H23BrN2O6S/c1-4-6-29-19-13(21)7-12(8-14(19)27-3)9-15-20(26)23(11-16(22)24)17(30-15)10-18(25)28-5-2/h7-10H,4-6,11H2,1-3H3,(H2,22,24)/b15-9+,17-10-
InChIKeyMDWCLWOGRNNIKO-SHHJDNOCSA-N
MW499.38 g/mol
LogP1.13
Rot. Bonds9

About ethyl (2Z)-2-[(5E)-3-(2-amino-2-oxoethyl)-5-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate

ethyl (2Z)-2-[(5E)-3-(2-amino-2-oxoethyl)-5-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (PubChem CID 92938804) has the molecular formula C20H23BrN2O6S and a molecular weight of 499.38 g/mol. Its IUPAC name is ethyl (2Z)-2-[(5E)-3-(2-amino-2-oxoethyl)-5-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-[(5E)-3-(2-amino-2-oxoethyl)-5-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
PubChem CID92938804
Molecular FormulaC20H23BrN2O6S
Molecular Weight499.38 g/mol
Exact Mass498.05
IUPAC Nameethyl (2Z)-2-[(5E)-3-(2-amino-2-oxoethyl)-5-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
SMILESCCCOc1c(Br)cc(/C=c2/s/c(=C\C(=O)OCC)n(CC(N)=O)c2=O)cc1OC
InChIInChI=1S/C20H23BrN2O6S/c1-4-6-29-19-13(21)7-12(8-14(19)27-3)9-15-20(26)23(11-16(22)24)17(30-15)10-18(25)28-5-2/h7-10H,4-6,11H2,1-3H3,(H2,22,24)/b15-9+,17-10-
InChIKeyMDWCLWOGRNNIKO-SHHJDNOCSA-N
XLogP1.13
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.38
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl (2Z)-2-[(5E)-3-(2-amino-2-oxoethyl)-5-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[(5E)-3-(2-amino-2-oxoethyl)-5-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The IUPAC name of ethyl (2Z)-2-[(5E)-3-(2-amino-2-oxoethyl)-5-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (CID 92938804) is ethyl (2Z)-2-[(5E)-3-(2-amino-2-oxoethyl)-5-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.
What is the SMILES notation for ethyl (2Z)-2-[(5E)-3-(2-amino-2-oxoethyl)-5-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The canonical SMILES for ethyl (2Z)-2-[(5E)-3-(2-amino-2-oxoethyl)-5-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is CCCOc1c(Br)cc(/C=c2/s/c(=C\C(=O)OCC)n(CC(N)=O)c2=O)cc1OC.
What is the InChIKey of ethyl (2Z)-2-[(5E)-3-(2-amino-2-oxoethyl)-5-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The InChIKey is MDWCLWOGRNNIKO-SHHJDNOCSA-N. The full InChI is InChI=1S/C20H23BrN2O6S/c1-4-6-29-19-13(21)7-12(8-14(19)27-3)9-15-20(26)23(11-16(22)24)17(30-15)10-18(25)28-5-2/h7-10H,4-6,11H2,1-3H3,(H2,22,24)/b15-9+,17-10-.
What are the key properties of ethyl (2Z)-2-[(5E)-3-(2-amino-2-oxoethyl)-5-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
ethyl (2Z)-2-[(5E)-3-(2-amino-2-oxoethyl)-5-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate has a molecular weight of 499.38 g/mol, XLogP of 1.13, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[(5E)-3-(2-amino-2-oxoethyl)-5-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is sourced from PubChem (CID 92938804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).