methyl 5-[[2-(1-cyano-2-ethoxy-2-oxoethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methylamino]-2-hydroxybenzoate

C19H19N3O6S — CID 71207732

IUPACmethyl 5-[[2-(1-cyano-2-ethoxy-2-oxoethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methylamino]-2-hydroxybenzoate
SMILESCCOC(=O)C(C#N)=c1sc(=CNc2ccc(O)c(C(=O)OC)c2)c(=O)n1CC
InChIInChI=1S/C19H19N3O6S/c1-4-22-16(24)15(29-17(22)13(9-20)19(26)28-5-2)10-21-11-6-7-14(23)12(8-11)18(25)27-3/h6-8,10,21,23H,4-5H2,1-3H3
InChIKeyNFDHWDGWXDTBNF-UHFFFAOYSA-N
MW417.44 g/mol
LogP0.51
Rot. Bonds6

About methyl 5-[[2-(1-cyano-2-ethoxy-2-oxoethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methylamino]-2-hydroxybenzoate

methyl 5-[[2-(1-cyano-2-ethoxy-2-oxoethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methylamino]-2-hydroxybenzoate (PubChem CID 71207732) has the molecular formula C19H19N3O6S and a molecular weight of 417.44 g/mol. Its IUPAC name is methyl 5-[[2-(1-cyano-2-ethoxy-2-oxoethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methylamino]-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 5-[[2-(1-cyano-2-ethoxy-2-oxoethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methylamino]-2-hydroxybenzoate
PubChem CID71207732
Molecular FormulaC19H19N3O6S
Molecular Weight417.44 g/mol
Exact Mass417.10
IUPAC Namemethyl 5-[[2-(1-cyano-2-ethoxy-2-oxoethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methylamino]-2-hydroxybenzoate
SMILESCCOC(=O)C(C#N)=c1sc(=CNc2ccc(O)c(C(=O)OC)c2)c(=O)n1CC
InChIInChI=1S/C19H19N3O6S/c1-4-22-16(24)15(29-17(22)13(9-20)19(26)28-5-2)10-21-11-6-7-14(23)12(8-11)18(25)27-3/h6-8,10,21,23H,4-5H2,1-3H3
InChIKeyNFDHWDGWXDTBNF-UHFFFAOYSA-N
XLogP0.51
TPSA130.65 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-(1-cyano-2-ethoxy-2-oxoethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methylamino]-2-hydroxybenzoate?
The IUPAC name of methyl 5-[[2-(1-cyano-2-ethoxy-2-oxoethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methylamino]-2-hydroxybenzoate (CID 71207732) is methyl 5-[[2-(1-cyano-2-ethoxy-2-oxoethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methylamino]-2-hydroxybenzoate.
What is the SMILES notation for methyl 5-[[2-(1-cyano-2-ethoxy-2-oxoethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methylamino]-2-hydroxybenzoate?
The canonical SMILES for methyl 5-[[2-(1-cyano-2-ethoxy-2-oxoethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methylamino]-2-hydroxybenzoate is CCOC(=O)C(C#N)=c1sc(=CNc2ccc(O)c(C(=O)OC)c2)c(=O)n1CC.
What is the InChIKey of methyl 5-[[2-(1-cyano-2-ethoxy-2-oxoethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methylamino]-2-hydroxybenzoate?
The InChIKey is NFDHWDGWXDTBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O6S/c1-4-22-16(24)15(29-17(22)13(9-20)19(26)28-5-2)10-21-11-6-7-14(23)12(8-11)18(25)27-3/h6-8,10,21,23H,4-5H2,1-3H3.
What are the key properties of methyl 5-[[2-(1-cyano-2-ethoxy-2-oxoethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methylamino]-2-hydroxybenzoate?
methyl 5-[[2-(1-cyano-2-ethoxy-2-oxoethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methylamino]-2-hydroxybenzoate has a molecular weight of 417.44 g/mol, XLogP of 0.51, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-(1-cyano-2-ethoxy-2-oxoethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methylamino]-2-hydroxybenzoate is sourced from PubChem (CID 71207732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).