methyl (E)-4-[(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)amino]but-2-enoate

C14H20N2O3S — CID 146099714

IUPACmethyl (E)-4-[(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)c1sc(C(C)(C)C)nc1C
InChIInChI=1S/C14H20N2O3S/c1-9-11(20-13(16-9)14(2,3)4)12(18)15-8-6-7-10(17)19-5/h6-7H,8H2,1-5H3,(H,15,18)/b7-6+
InChIKeyZEUKPWJDYACDCK-VOTSOKGWSA-N
MW296.39 g/mol
LogP2.21
Rot. Bonds4

About methyl (E)-4-[(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)amino]but-2-enoate

methyl (E)-4-[(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)amino]but-2-enoate (PubChem CID 146099714) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is methyl (E)-4-[(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)amino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)amino]but-2-enoate
PubChem CID146099714
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Namemethyl (E)-4-[(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)c1sc(C(C)(C)C)nc1C
InChIInChI=1S/C14H20N2O3S/c1-9-11(20-13(16-9)14(2,3)4)12(18)15-8-6-7-10(17)19-5/h6-7H,8H2,1-5H3,(H,15,18)/b7-6+
InChIKeyZEUKPWJDYACDCK-VOTSOKGWSA-N
XLogP2.21
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)amino]but-2-enoate?
The IUPAC name of methyl (E)-4-[(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)amino]but-2-enoate (CID 146099714) is methyl (E)-4-[(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)amino]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)amino]but-2-enoate?
The canonical SMILES for methyl (E)-4-[(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)amino]but-2-enoate is COC(=O)/C=C/CNC(=O)c1sc(C(C)(C)C)nc1C.
What is the InChIKey of methyl (E)-4-[(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)amino]but-2-enoate?
The InChIKey is ZEUKPWJDYACDCK-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-9-11(20-13(16-9)14(2,3)4)12(18)15-8-6-7-10(17)19-5/h6-7H,8H2,1-5H3,(H,15,18)/b7-6+.
What are the key properties of methyl (E)-4-[(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)amino]but-2-enoate?
methyl (E)-4-[(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)amino]but-2-enoate has a molecular weight of 296.39 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)amino]but-2-enoate is sourced from PubChem (CID 146099714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).