ethyl (2E)-2-cyano-2-[(5Z)-5-(2-methoxy-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetate

C17H14N2O5S — CID 7005958

IUPACethyl (2E)-2-cyano-2-[(5Z)-5-(2-methoxy-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)/C(C#N)=c1/s/c(=C\C(=O)OC)c(=O)n1-c1ccccc1
InChIInChI=1S/C17H14N2O5S/c1-3-24-17(22)12(10-18)16-19(11-7-5-4-6-8-11)15(21)13(25-16)9-14(20)23-2/h4-9H,3H2,1-2H3/b13-9-,16-12+
InChIKeyVCRWHFFSQUYIOM-DDCYPFOISA-N
MW358.38 g/mol
LogP0.09
Rot. Bonds4

About ethyl (2E)-2-cyano-2-[(5Z)-5-(2-methoxy-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetate

ethyl (2E)-2-cyano-2-[(5Z)-5-(2-methoxy-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetate (PubChem CID 7005958) has the molecular formula C17H14N2O5S and a molecular weight of 358.38 g/mol. Its IUPAC name is ethyl (2E)-2-cyano-2-[(5Z)-5-(2-methoxy-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-cyano-2-[(5Z)-5-(2-methoxy-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetate
PubChem CID7005958
Molecular FormulaC17H14N2O5S
Molecular Weight358.38 g/mol
Exact Mass358.06
IUPAC Nameethyl (2E)-2-cyano-2-[(5Z)-5-(2-methoxy-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)/C(C#N)=c1/s/c(=C\C(=O)OC)c(=O)n1-c1ccccc1
InChIInChI=1S/C17H14N2O5S/c1-3-24-17(22)12(10-18)16-19(11-7-5-4-6-8-11)15(21)13(25-16)9-14(20)23-2/h4-9H,3H2,1-2H3/b13-9-,16-12+
InChIKeyVCRWHFFSQUYIOM-DDCYPFOISA-N
XLogP0.09
TPSA98.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-cyano-2-[(5Z)-5-(2-methoxy-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetate?
The IUPAC name of ethyl (2E)-2-cyano-2-[(5Z)-5-(2-methoxy-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetate (CID 7005958) is ethyl (2E)-2-cyano-2-[(5Z)-5-(2-methoxy-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-cyano-2-[(5Z)-5-(2-methoxy-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetate?
The canonical SMILES for ethyl (2E)-2-cyano-2-[(5Z)-5-(2-methoxy-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetate is CCOC(=O)/C(C#N)=c1/s/c(=C\C(=O)OC)c(=O)n1-c1ccccc1.
What is the InChIKey of ethyl (2E)-2-cyano-2-[(5Z)-5-(2-methoxy-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetate?
The InChIKey is VCRWHFFSQUYIOM-DDCYPFOISA-N. The full InChI is InChI=1S/C17H14N2O5S/c1-3-24-17(22)12(10-18)16-19(11-7-5-4-6-8-11)15(21)13(25-16)9-14(20)23-2/h4-9H,3H2,1-2H3/b13-9-,16-12+.
What are the key properties of ethyl (2E)-2-cyano-2-[(5Z)-5-(2-methoxy-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetate?
ethyl (2E)-2-cyano-2-[(5Z)-5-(2-methoxy-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetate has a molecular weight of 358.38 g/mol, XLogP of 0.09, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-cyano-2-[(5Z)-5-(2-methoxy-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetate is sourced from PubChem (CID 7005958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).