ethyl 2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-oxoacetate

C8H7ClN2O4S — CID 14326717

IUPACethyl 2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1nc(NC=O)sc1Cl
InChIInChI=1S/C8H7ClN2O4S/c1-2-15-7(14)5(13)4-6(9)16-8(11-4)10-3-12/h3H,2H2,1H3,(H,10,11,12)
InChIKeyZDFGKRZMTKBAML-UHFFFAOYSA-N
MW262.67 g/mol
LogP1.11
Rot. Bonds5

About ethyl 2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-oxoacetate

ethyl 2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-oxoacetate (PubChem CID 14326717) has the molecular formula C8H7ClN2O4S and a molecular weight of 262.67 g/mol. Its IUPAC name is ethyl 2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-oxoacetate
PubChem CID14326717
Molecular FormulaC8H7ClN2O4S
Molecular Weight262.67 g/mol
Exact Mass261.98
IUPAC Nameethyl 2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1nc(NC=O)sc1Cl
InChIInChI=1S/C8H7ClN2O4S/c1-2-15-7(14)5(13)4-6(9)16-8(11-4)10-3-12/h3H,2H2,1H3,(H,10,11,12)
InChIKeyZDFGKRZMTKBAML-UHFFFAOYSA-N
XLogP1.11
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.67
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-oxoacetate?
The IUPAC name of ethyl 2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-oxoacetate (CID 14326717) is ethyl 2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-oxoacetate is CCOC(=O)C(=O)c1nc(NC=O)sc1Cl.
What is the InChIKey of ethyl 2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-oxoacetate?
The InChIKey is ZDFGKRZMTKBAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN2O4S/c1-2-15-7(14)5(13)4-6(9)16-8(11-4)10-3-12/h3H,2H2,1H3,(H,10,11,12).
What are the key properties of ethyl 2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-oxoacetate?
ethyl 2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-oxoacetate has a molecular weight of 262.67 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-oxoacetate is sourced from PubChem (CID 14326717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).