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

C20H17N3O2S — CID 135354127

IUPACethyl 2-(N-benzyl-4-cyanoanilino)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(N(Cc2ccccc2)c2ccc(C#N)cc2)n1
InChIInChI=1S/C20H17N3O2S/c1-2-25-19(24)18-14-26-20(22-18)23(13-16-6-4-3-5-7-16)17-10-8-15(12-21)9-11-17/h3-11,14H,2,13H2,1H3
InChIKeySKWDLHPDFOYXLM-UHFFFAOYSA-N
MW363.44 g/mol
LogP4.53
Rot. Bonds6

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

ethyl 2-(N-benzyl-4-cyanoanilino)-1,3-thiazole-4-carboxylate (PubChem CID 135354127) has the molecular formula C20H17N3O2S and a molecular weight of 363.44 g/mol. Its IUPAC name is ethyl 2-(N-benzyl-4-cyanoanilino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(N-benzyl-4-cyanoanilino)-1,3-thiazole-4-carboxylate
PubChem CID135354127
Molecular FormulaC20H17N3O2S
Molecular Weight363.44 g/mol
Exact Mass363.10
IUPAC Nameethyl 2-(N-benzyl-4-cyanoanilino)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(N(Cc2ccccc2)c2ccc(C#N)cc2)n1
InChIInChI=1S/C20H17N3O2S/c1-2-25-19(24)18-14-26-20(22-18)23(13-16-6-4-3-5-7-16)17-10-8-15(12-21)9-11-17/h3-11,14H,2,13H2,1H3
InChIKeySKWDLHPDFOYXLM-UHFFFAOYSA-N
XLogP4.53
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(N-benzyl-4-cyanoanilino)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-(N-benzyl-4-cyanoanilino)-1,3-thiazole-4-carboxylate (CID 135354127) is ethyl 2-(N-benzyl-4-cyanoanilino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(N-benzyl-4-cyanoanilino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(N-benzyl-4-cyanoanilino)-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(N(Cc2ccccc2)c2ccc(C#N)cc2)n1.
What is the InChIKey of ethyl 2-(N-benzyl-4-cyanoanilino)-1,3-thiazole-4-carboxylate?
The InChIKey is SKWDLHPDFOYXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2S/c1-2-25-19(24)18-14-26-20(22-18)23(13-16-6-4-3-5-7-16)17-10-8-15(12-21)9-11-17/h3-11,14H,2,13H2,1H3.
What are the key properties of ethyl 2-(N-benzyl-4-cyanoanilino)-1,3-thiazole-4-carboxylate?
ethyl 2-(N-benzyl-4-cyanoanilino)-1,3-thiazole-4-carboxylate has a molecular weight of 363.44 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(N-benzyl-4-cyanoanilino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 135354127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).