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

C13H18N2O3S — CID 118667790

IUPACmethyl (E)-4-[(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)c1sc(C(C)C)nc1C
InChIInChI=1S/C13H18N2O3S/c1-8(2)13-15-9(3)11(19-13)12(17)14-7-5-6-10(16)18-4/h5-6,8H,7H2,1-4H3,(H,14,17)/b6-5+
InChIKeyFVQCQDYIKFSGCT-AATRIKPKSA-N
MW282.37 g/mol
LogP2.03
Rot. Bonds5

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

methyl (E)-4-[(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]but-2-enoate (PubChem CID 118667790) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is methyl (E)-4-[(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]but-2-enoate
PubChem CID118667790
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Namemethyl (E)-4-[(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)c1sc(C(C)C)nc1C
InChIInChI=1S/C13H18N2O3S/c1-8(2)13-15-9(3)11(19-13)12(17)14-7-5-6-10(16)18-4/h5-6,8H,7H2,1-4H3,(H,14,17)/b6-5+
InChIKeyFVQCQDYIKFSGCT-AATRIKPKSA-N
XLogP2.03
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 52.03
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-[(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]but-2-enoate?
The IUPAC name of methyl (E)-4-[(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]but-2-enoate (CID 118667790) is methyl (E)-4-[(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]but-2-enoate?
The canonical SMILES for methyl (E)-4-[(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]but-2-enoate is COC(=O)/C=C/CNC(=O)c1sc(C(C)C)nc1C.
What is the InChIKey of methyl (E)-4-[(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]but-2-enoate?
The InChIKey is FVQCQDYIKFSGCT-AATRIKPKSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-8(2)13-15-9(3)11(19-13)12(17)14-7-5-6-10(16)18-4/h5-6,8H,7H2,1-4H3,(H,14,17)/b6-5+.
What are the key properties of methyl (E)-4-[(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]but-2-enoate?
methyl (E)-4-[(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]but-2-enoate has a molecular weight of 282.37 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]but-2-enoate is sourced from PubChem (CID 118667790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).