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

C16H13N3O4S — CID 951448

IUPACethyl (2Z)-2-[(2E)-2-(2-amino-1-cyano-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate
SMILESCCOC(=O)/C=c1\s/c(=C(\C#N)C(N)=O)n(-c2ccccc2)c1=O
InChIInChI=1S/C16H13N3O4S/c1-2-23-13(20)8-12-15(22)19(10-6-4-3-5-7-10)16(24-12)11(9-17)14(18)21/h3-8H,2H2,1H3,(H2,18,21)/b12-8-,16-11+
InChIKeyMMFAXHKSHVHXKS-LZSDMOFMSA-N
MW343.36 g/mol
LogP-0.60
Rot. Bonds4

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

ethyl (2Z)-2-[(2E)-2-(2-amino-1-cyano-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 951448) has the molecular formula C16H13N3O4S and a molecular weight of 343.36 g/mol. Its IUPAC name is ethyl (2Z)-2-[(2E)-2-(2-amino-1-cyano-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-[(2E)-2-(2-amino-1-cyano-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate
PubChem CID951448
Molecular FormulaC16H13N3O4S
Molecular Weight343.36 g/mol
Exact Mass343.06
IUPAC Nameethyl (2Z)-2-[(2E)-2-(2-amino-1-cyano-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate
SMILESCCOC(=O)/C=c1\s/c(=C(\C#N)C(N)=O)n(-c2ccccc2)c1=O
InChIInChI=1S/C16H13N3O4S/c1-2-23-13(20)8-12-15(22)19(10-6-4-3-5-7-10)16(24-12)11(9-17)14(18)21/h3-8H,2H2,1H3,(H2,18,21)/b12-8-,16-11+
InChIKeyMMFAXHKSHVHXKS-LZSDMOFMSA-N
XLogP-0.60
TPSA115.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 5-0.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[(2E)-2-(2-amino-1-cyano-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of ethyl (2Z)-2-[(2E)-2-(2-amino-1-cyano-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate (CID 951448) is ethyl (2Z)-2-[(2E)-2-(2-amino-1-cyano-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for ethyl (2Z)-2-[(2E)-2-(2-amino-1-cyano-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for ethyl (2Z)-2-[(2E)-2-(2-amino-1-cyano-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate is CCOC(=O)/C=c1\s/c(=C(\C#N)C(N)=O)n(-c2ccccc2)c1=O.
What is the InChIKey of ethyl (2Z)-2-[(2E)-2-(2-amino-1-cyano-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is MMFAXHKSHVHXKS-LZSDMOFMSA-N. The full InChI is InChI=1S/C16H13N3O4S/c1-2-23-13(20)8-12-15(22)19(10-6-4-3-5-7-10)16(24-12)11(9-17)14(18)21/h3-8H,2H2,1H3,(H2,18,21)/b12-8-,16-11+.
What are the key properties of ethyl (2Z)-2-[(2E)-2-(2-amino-1-cyano-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate?
ethyl (2Z)-2-[(2E)-2-(2-amino-1-cyano-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 343.36 g/mol, XLogP of -0.60, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[(2E)-2-(2-amino-1-cyano-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 951448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).