methyl 4-[(Z)-[(2Z)-3-(2-amino-2-oxoethyl)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate

C18H18N2O6S — CID 2572933

IUPACmethyl 4-[(Z)-[(2Z)-3-(2-amino-2-oxoethyl)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
SMILESCCOC(=O)/C=c1\s/c(=C\c2ccc(C(=O)OC)cc2)c(=O)n1CC(N)=O
InChIInChI=1S/C18H18N2O6S/c1-3-26-16(22)9-15-20(10-14(19)21)17(23)13(27-15)8-11-4-6-12(7-5-11)18(24)25-2/h4-9H,3,10H2,1-2H3,(H2,19,21)/b13-8-,15-9-
InChIKeyRTJOTWFCGOSDDE-GBUMRVLUSA-N
MW390.42 g/mol
LogP-0.65
Rot. Bonds6

About methyl 4-[(Z)-[(2Z)-3-(2-amino-2-oxoethyl)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate

methyl 4-[(Z)-[(2Z)-3-(2-amino-2-oxoethyl)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate (PubChem CID 2572933) has the molecular formula C18H18N2O6S and a molecular weight of 390.42 g/mol. Its IUPAC name is methyl 4-[(Z)-[(2Z)-3-(2-amino-2-oxoethyl)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(Z)-[(2Z)-3-(2-amino-2-oxoethyl)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
PubChem CID2572933
Molecular FormulaC18H18N2O6S
Molecular Weight390.42 g/mol
Exact Mass390.09
IUPAC Namemethyl 4-[(Z)-[(2Z)-3-(2-amino-2-oxoethyl)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
SMILESCCOC(=O)/C=c1\s/c(=C\c2ccc(C(=O)OC)cc2)c(=O)n1CC(N)=O
InChIInChI=1S/C18H18N2O6S/c1-3-26-16(22)9-15-20(10-14(19)21)17(23)13(27-15)8-11-4-6-12(7-5-11)18(24)25-2/h4-9H,3,10H2,1-2H3,(H2,19,21)/b13-8-,15-9-
InChIKeyRTJOTWFCGOSDDE-GBUMRVLUSA-N
XLogP-0.65
TPSA117.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 5-0.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-[(2Z)-3-(2-amino-2-oxoethyl)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The IUPAC name of methyl 4-[(Z)-[(2Z)-3-(2-amino-2-oxoethyl)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate (CID 2572933) is methyl 4-[(Z)-[(2Z)-3-(2-amino-2-oxoethyl)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate.
What is the SMILES notation for methyl 4-[(Z)-[(2Z)-3-(2-amino-2-oxoethyl)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The canonical SMILES for methyl 4-[(Z)-[(2Z)-3-(2-amino-2-oxoethyl)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate is CCOC(=O)/C=c1\s/c(=C\c2ccc(C(=O)OC)cc2)c(=O)n1CC(N)=O.
What is the InChIKey of methyl 4-[(Z)-[(2Z)-3-(2-amino-2-oxoethyl)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The InChIKey is RTJOTWFCGOSDDE-GBUMRVLUSA-N. The full InChI is InChI=1S/C18H18N2O6S/c1-3-26-16(22)9-15-20(10-14(19)21)17(23)13(27-15)8-11-4-6-12(7-5-11)18(24)25-2/h4-9H,3,10H2,1-2H3,(H2,19,21)/b13-8-,15-9-.
What are the key properties of methyl 4-[(Z)-[(2Z)-3-(2-amino-2-oxoethyl)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?
methyl 4-[(Z)-[(2Z)-3-(2-amino-2-oxoethyl)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate has a molecular weight of 390.42 g/mol, XLogP of -0.65, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-[(2Z)-3-(2-amino-2-oxoethyl)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate is sourced from PubChem (CID 2572933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).