ethyl 2-(4-cyanoanilino)-1,3-thiazole-4-carboxylate

C13H11N3O2S — CID 78988112

IUPACethyl 2-(4-cyanoanilino)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C13H11N3O2S/c1-2-18-12(17)11-8-19-13(16-11)15-10-5-3-9(7-14)4-6-10/h3-6,8H,2H2,1H3,(H,15,16)
InChIKeyMFBBLSBBRAXZHX-UHFFFAOYSA-N
MW273.32 g/mol
LogP2.94
Rot. Bonds4

About ethyl 2-(4-cyanoanilino)-1,3-thiazole-4-carboxylate

ethyl 2-(4-cyanoanilino)-1,3-thiazole-4-carboxylate (PubChem CID 78988112) has the molecular formula C13H11N3O2S and a molecular weight of 273.32 g/mol. Its IUPAC name is ethyl 2-(4-cyanoanilino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-cyanoanilino)-1,3-thiazole-4-carboxylate
PubChem CID78988112
Molecular FormulaC13H11N3O2S
Molecular Weight273.32 g/mol
Exact Mass273.06
IUPAC Nameethyl 2-(4-cyanoanilino)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C13H11N3O2S/c1-2-18-12(17)11-8-19-13(16-11)15-10-5-3-9(7-14)4-6-10/h3-6,8H,2H2,1H3,(H,15,16)
InChIKeyMFBBLSBBRAXZHX-UHFFFAOYSA-N
XLogP2.94
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-cyanoanilino)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-(4-cyanoanilino)-1,3-thiazole-4-carboxylate (CID 78988112) is ethyl 2-(4-cyanoanilino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(4-cyanoanilino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(4-cyanoanilino)-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of ethyl 2-(4-cyanoanilino)-1,3-thiazole-4-carboxylate?
The InChIKey is MFBBLSBBRAXZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2S/c1-2-18-12(17)11-8-19-13(16-11)15-10-5-3-9(7-14)4-6-10/h3-6,8H,2H2,1H3,(H,15,16).
What are the key properties of ethyl 2-(4-cyanoanilino)-1,3-thiazole-4-carboxylate?
ethyl 2-(4-cyanoanilino)-1,3-thiazole-4-carboxylate has a molecular weight of 273.32 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-cyanoanilino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 78988112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).