tert-butyl 2-cyano-5-(2-methyl-1,3-thiazol-4-yl)-3-oxopent-4-enoate

C14H16N2O3S — CID 91943202

IUPACtert-butyl 2-cyano-5-(2-methyl-1,3-thiazol-4-yl)-3-oxopent-4-enoate
SMILESCc1nc(C=CC(=O)C(C#N)C(=O)OC(C)(C)C)cs1
InChIInChI=1S/C14H16N2O3S/c1-9-16-10(8-20-9)5-6-12(17)11(7-15)13(18)19-14(2,3)4/h5-6,8,11H,1-4H3
InChIKeyGBBYRPFYMTXCBM-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.52
Rot. Bonds4

About tert-butyl 2-cyano-5-(2-methyl-1,3-thiazol-4-yl)-3-oxopent-4-enoate

tert-butyl 2-cyano-5-(2-methyl-1,3-thiazol-4-yl)-3-oxopent-4-enoate (PubChem CID 91943202) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is tert-butyl 2-cyano-5-(2-methyl-1,3-thiazol-4-yl)-3-oxopent-4-enoate.

Molecular Properties

Compound Nametert-butyl 2-cyano-5-(2-methyl-1,3-thiazol-4-yl)-3-oxopent-4-enoate
PubChem CID91943202
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Nametert-butyl 2-cyano-5-(2-methyl-1,3-thiazol-4-yl)-3-oxopent-4-enoate
SMILESCc1nc(C=CC(=O)C(C#N)C(=O)OC(C)(C)C)cs1
InChIInChI=1S/C14H16N2O3S/c1-9-16-10(8-20-9)5-6-12(17)11(7-15)13(18)19-14(2,3)4/h5-6,8,11H,1-4H3
InChIKeyGBBYRPFYMTXCBM-UHFFFAOYSA-N
XLogP2.52
TPSA80.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-cyano-5-(2-methyl-1,3-thiazol-4-yl)-3-oxopent-4-enoate?
The IUPAC name of tert-butyl 2-cyano-5-(2-methyl-1,3-thiazol-4-yl)-3-oxopent-4-enoate (CID 91943202) is tert-butyl 2-cyano-5-(2-methyl-1,3-thiazol-4-yl)-3-oxopent-4-enoate.
What is the SMILES notation for tert-butyl 2-cyano-5-(2-methyl-1,3-thiazol-4-yl)-3-oxopent-4-enoate?
The canonical SMILES for tert-butyl 2-cyano-5-(2-methyl-1,3-thiazol-4-yl)-3-oxopent-4-enoate is Cc1nc(C=CC(=O)C(C#N)C(=O)OC(C)(C)C)cs1.
What is the InChIKey of tert-butyl 2-cyano-5-(2-methyl-1,3-thiazol-4-yl)-3-oxopent-4-enoate?
The InChIKey is GBBYRPFYMTXCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-9-16-10(8-20-9)5-6-12(17)11(7-15)13(18)19-14(2,3)4/h5-6,8,11H,1-4H3.
What are the key properties of tert-butyl 2-cyano-5-(2-methyl-1,3-thiazol-4-yl)-3-oxopent-4-enoate?
tert-butyl 2-cyano-5-(2-methyl-1,3-thiazol-4-yl)-3-oxopent-4-enoate has a molecular weight of 292.36 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-cyano-5-(2-methyl-1,3-thiazol-4-yl)-3-oxopent-4-enoate is sourced from PubChem (CID 91943202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).