ethyl 2-(4-cyanobenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate

C16H15N3O3S — CID 4249922

IUPACethyl 2-(4-cyanobenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1s/c(=N/C(=O)c2ccc(C#N)cc2)n(C)c1C
InChIInChI=1S/C16H15N3O3S/c1-4-22-15(21)13-10(2)19(3)16(23-13)18-14(20)12-7-5-11(9-17)6-8-12/h5-8H,4H2,1-3H3/b18-16+
InChIKeyUZIPRZHOXCHCBC-FBMGVBCBSA-N
MW329.38 g/mol
LogP2.18
Rot. Bonds3

About ethyl 2-(4-cyanobenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate

ethyl 2-(4-cyanobenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate (PubChem CID 4249922) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is ethyl 2-(4-cyanobenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-cyanobenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate
PubChem CID4249922
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC Nameethyl 2-(4-cyanobenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1s/c(=N/C(=O)c2ccc(C#N)cc2)n(C)c1C
InChIInChI=1S/C16H15N3O3S/c1-4-22-15(21)13-10(2)19(3)16(23-13)18-14(20)12-7-5-11(9-17)6-8-12/h5-8H,4H2,1-3H3/b18-16+
InChIKeyUZIPRZHOXCHCBC-FBMGVBCBSA-N
XLogP2.18
TPSA84.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-cyanobenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-(4-cyanobenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate (CID 4249922) is ethyl 2-(4-cyanobenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(4-cyanobenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-(4-cyanobenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1s/c(=N/C(=O)c2ccc(C#N)cc2)n(C)c1C.
What is the InChIKey of ethyl 2-(4-cyanobenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate?
The InChIKey is UZIPRZHOXCHCBC-FBMGVBCBSA-N. The full InChI is InChI=1S/C16H15N3O3S/c1-4-22-15(21)13-10(2)19(3)16(23-13)18-14(20)12-7-5-11(9-17)6-8-12/h5-8H,4H2,1-3H3/b18-16+.
What are the key properties of ethyl 2-(4-cyanobenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate?
ethyl 2-(4-cyanobenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate has a molecular weight of 329.38 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-cyanobenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4249922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).