methyl 4-[2-[(2Z)-2-(1-cyano-2-oxo-2-prop-2-enoxyethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethenyl]benzoate

C21H18N2O5S — CID 89383318

IUPACmethyl 4-[2-[(2Z)-2-(1-cyano-2-oxo-2-prop-2-enoxyethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethenyl]benzoate
SMILESC=CCOC(=O)/C(C#N)=c1\sc(=C=Cc2ccc(C(=O)OC)cc2)c(=O)n1CC
InChIInChI=1S/C21H18N2O5S/c1-4-12-28-21(26)16(13-22)19-23(5-2)18(24)17(29-19)11-8-14-6-9-15(10-7-14)20(25)27-3/h4,6-10H,1,5,12H2,2-3H3/b19-16-
InChIKeyWCKNNJRSIQYZGI-MNDPQUGUSA-N
MW410.45 g/mol
LogP1.21
Rot. Bonds6

About methyl 4-[2-[(2Z)-2-(1-cyano-2-oxo-2-prop-2-enoxyethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethenyl]benzoate

methyl 4-[2-[(2Z)-2-(1-cyano-2-oxo-2-prop-2-enoxyethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethenyl]benzoate (PubChem CID 89383318) has the molecular formula C21H18N2O5S and a molecular weight of 410.45 g/mol. Its IUPAC name is methyl 4-[2-[(2Z)-2-(1-cyano-2-oxo-2-prop-2-enoxyethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[(2Z)-2-(1-cyano-2-oxo-2-prop-2-enoxyethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethenyl]benzoate
PubChem CID89383318
Molecular FormulaC21H18N2O5S
Molecular Weight410.45 g/mol
Exact Mass410.09
IUPAC Namemethyl 4-[2-[(2Z)-2-(1-cyano-2-oxo-2-prop-2-enoxyethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethenyl]benzoate
SMILESC=CCOC(=O)/C(C#N)=c1\sc(=C=Cc2ccc(C(=O)OC)cc2)c(=O)n1CC
InChIInChI=1S/C21H18N2O5S/c1-4-12-28-21(26)16(13-22)19-23(5-2)18(24)17(29-19)11-8-14-6-9-15(10-7-14)20(25)27-3/h4,6-10H,1,5,12H2,2-3H3/b19-16-
InChIKeyWCKNNJRSIQYZGI-MNDPQUGUSA-N
XLogP1.21
TPSA98.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(2Z)-2-(1-cyano-2-oxo-2-prop-2-enoxyethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethenyl]benzoate?
The IUPAC name of methyl 4-[2-[(2Z)-2-(1-cyano-2-oxo-2-prop-2-enoxyethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethenyl]benzoate (CID 89383318) is methyl 4-[2-[(2Z)-2-(1-cyano-2-oxo-2-prop-2-enoxyethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethenyl]benzoate.
What is the SMILES notation for methyl 4-[2-[(2Z)-2-(1-cyano-2-oxo-2-prop-2-enoxyethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethenyl]benzoate?
The canonical SMILES for methyl 4-[2-[(2Z)-2-(1-cyano-2-oxo-2-prop-2-enoxyethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethenyl]benzoate is C=CCOC(=O)/C(C#N)=c1\sc(=C=Cc2ccc(C(=O)OC)cc2)c(=O)n1CC.
What is the InChIKey of methyl 4-[2-[(2Z)-2-(1-cyano-2-oxo-2-prop-2-enoxyethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethenyl]benzoate?
The InChIKey is WCKNNJRSIQYZGI-MNDPQUGUSA-N. The full InChI is InChI=1S/C21H18N2O5S/c1-4-12-28-21(26)16(13-22)19-23(5-2)18(24)17(29-19)11-8-14-6-9-15(10-7-14)20(25)27-3/h4,6-10H,1,5,12H2,2-3H3/b19-16-.
What are the key properties of methyl 4-[2-[(2Z)-2-(1-cyano-2-oxo-2-prop-2-enoxyethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethenyl]benzoate?
methyl 4-[2-[(2Z)-2-(1-cyano-2-oxo-2-prop-2-enoxyethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethenyl]benzoate has a molecular weight of 410.45 g/mol, XLogP of 1.21, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(2Z)-2-(1-cyano-2-oxo-2-prop-2-enoxyethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethenyl]benzoate is sourced from PubChem (CID 89383318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).