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'}

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

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Related Compounds

2-tert-butyl-N-[(6-methoxy-3-pyridinyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 48985394
2-tert-butyl-4-methyl-1,3-thiazole-5-carboxylic acid
CID 19885502
2-tert-butyl-N-[[2-[(2-hydroxypropanoylamino)methyl]phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 166375626
N-(4-ethylhexa-2,4-dienyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 173330226
(E)-2-[(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)amino]hex-4-enoic acid
CID 120692519
2-[[(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119245261
2-amino-1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethanone
CID 105466261
2-tert-butyl-4-methyl-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-5-carboxamide
CID 48980632
3-[(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)amino]-4-methylbenzoic acid
CID 119219452
1-[(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 119113815
methyl (E)-4-[[5-[(2-methylpropan-2-yl)oxy]pyridine-2-carbonyl]amino]but-2-enoate
CID 146141885
2-tert-butyl-N-[4-(diethylsulfamoyl)phenyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 48980775

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).