methyl (Z)-2-ethyl-4-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]but-2-enoate

C13H20N2O2S — CID 103263533

IUPACmethyl (Z)-2-ethyl-4-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]but-2-enoate
SMILESCC/C(=C/CNC(C)c1ncc(C)s1)C(=O)OC
InChIInChI=1S/C13H20N2O2S/c1-5-11(13(16)17-4)6-7-14-10(3)12-15-8-9(2)18-12/h6,8,10,14H,5,7H2,1-4H3/b11-6-
InChIKeyMDZQVSBINAULII-WDZFZDKYSA-N
MW268.38 g/mol
LogP2.61
Rot. Bonds6

About methyl (Z)-2-ethyl-4-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]but-2-enoate

methyl (Z)-2-ethyl-4-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]but-2-enoate (PubChem CID 103263533) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is methyl (Z)-2-ethyl-4-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-ethyl-4-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]but-2-enoate
PubChem CID103263533
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Namemethyl (Z)-2-ethyl-4-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]but-2-enoate
SMILESCC/C(=C/CNC(C)c1ncc(C)s1)C(=O)OC
InChIInChI=1S/C13H20N2O2S/c1-5-11(13(16)17-4)6-7-14-10(3)12-15-8-9(2)18-12/h6,8,10,14H,5,7H2,1-4H3/b11-6-
InChIKeyMDZQVSBINAULII-WDZFZDKYSA-N
XLogP2.61
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.61
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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Related Compounds

methyl (E)-2-methyl-4-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]but-2-enoate
CID 104579967
5-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]pentanoic acid
CID 103263524
methyl (Z)-2-ethyl-4-(2-methylpentan-3-ylamino)but-2-enoate
CID 103244160
ethyl 3-hydroxy-4-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]butanoate
CID 103263521
methyl (Z)-2-ethyl-4-[[(1R)-1-(furan-2-yl)ethyl]amino]but-2-enoate
CID 103260102
methyl (Z)-4-[1-(2-chlorophenyl)ethylamino]-2-ethylbut-2-enoate
CID 103245792
4-chloro-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]butanamide
CID 82110975
methyl 4-(1,3-dihydroxypropan-2-ylamino)-2-ethylbut-2-enoate
CID 103237021
2-methyl-3-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]propan-1-ol
CID 104579964
methyl 2-ethyl-4-(4-methylsulfanylbutan-2-ylamino)but-2-enoate
CID 103265850
methyl 4-[1-(5-methyl-1,3-thiazol-2-yl)ethylsulfamoyl]butanoate
CID 112697354
1-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-propylurea
CID 115680005

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-ethyl-4-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]but-2-enoate?
The IUPAC name of methyl (Z)-2-ethyl-4-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]but-2-enoate (CID 103263533) is methyl (Z)-2-ethyl-4-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]but-2-enoate.
What is the SMILES notation for methyl (Z)-2-ethyl-4-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]but-2-enoate?
The canonical SMILES for methyl (Z)-2-ethyl-4-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]but-2-enoate is CC/C(=C/CNC(C)c1ncc(C)s1)C(=O)OC.
What is the InChIKey of methyl (Z)-2-ethyl-4-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]but-2-enoate?
The InChIKey is MDZQVSBINAULII-WDZFZDKYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-5-11(13(16)17-4)6-7-14-10(3)12-15-8-9(2)18-12/h6,8,10,14H,5,7H2,1-4H3/b11-6-.
What are the key properties of methyl (Z)-2-ethyl-4-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]but-2-enoate?
methyl (Z)-2-ethyl-4-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]but-2-enoate has a molecular weight of 268.38 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-ethyl-4-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]but-2-enoate is sourced from PubChem (CID 103263533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).