ethyl 3-amino-5-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-1,2-thiazole-4-carboxylate

C13H23N3O3S — CID 106259004

IUPACethyl 3-amino-5-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-1,2-thiazole-4-carboxylate
SMILESCCOC(=O)c1c(N)nsc1NCC(CC)(CC)CO
InChIInChI=1S/C13H23N3O3S/c1-4-13(5-2,8-17)7-15-11-9(10(14)16-20-11)12(18)19-6-3/h15,17H,4-8H2,1-3H3,(H2,14,16)
InChIKeyXSIIEFYTCMOJIM-UHFFFAOYSA-N
MW301.41 g/mol
LogP2.11
Rot. Bonds8

About ethyl 3-amino-5-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-1,2-thiazole-4-carboxylate

ethyl 3-amino-5-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-1,2-thiazole-4-carboxylate (PubChem CID 106259004) has the molecular formula C13H23N3O3S and a molecular weight of 301.41 g/mol. Its IUPAC name is ethyl 3-amino-5-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-5-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-1,2-thiazole-4-carboxylate
PubChem CID106259004
Molecular FormulaC13H23N3O3S
Molecular Weight301.41 g/mol
Exact Mass301.15
IUPAC Nameethyl 3-amino-5-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-1,2-thiazole-4-carboxylate
SMILESCCOC(=O)c1c(N)nsc1NCC(CC)(CC)CO
InChIInChI=1S/C13H23N3O3S/c1-4-13(5-2,8-17)7-15-11-9(10(14)16-20-11)12(18)19-6-3/h15,17H,4-8H2,1-3H3,(H2,14,16)
InChIKeyXSIIEFYTCMOJIM-UHFFFAOYSA-N
XLogP2.11
TPSA97.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-amino-5-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-1,2-thiazole-4-carboxylate
CID 106259044
ethyl 3-amino-5-[(3-hydroxy-2,2-dimethylpropyl)amino]-1,2-thiazole-4-carboxylate
CID 103383657
3-amino-5-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-N-methyl-1,2-thiazole-4-carboxamide
CID 106259045
ethyl 3-amino-5-(ethylamino)-1,2-thiazole-4-carboxylate
CID 14171364
ethyl 3-amino-5-[(3-amino-2-hydroxy-3-oxopropyl)amino]-1,2-thiazole-4-carboxylate
CID 106174655
ethyl 3-amino-5-[[2-(diethylamino)-2-oxoethyl]amino]-1,2-thiazole-4-carboxylate
CID 103384165
ethyl 3-amino-5-(3-cyclopropylpropylamino)-1,2-thiazole-4-carboxylate
CID 103384598
3-amino-5-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-N,N-dimethyl-1,2-thiazole-4-sulfonamide
CID 106259011
ethyl 3-amino-5-(3-cyclopentylpropylamino)-1,2-thiazole-4-carboxylate
CID 106015648
ethyl 3-amino-5-[2-(azepan-1-yl)ethylamino]-1,2-thiazole-4-carboxylate
CID 103378467
ethyl 3-amino-5-[(1-ethylpyrrolidin-3-yl)methylamino]-1,2-thiazole-4-carboxylate
CID 103383011
ethyl 3-amino-5-(2-phenoxyethylamino)-1,2-thiazole-4-carboxylate
CID 103379207

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-5-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-1,2-thiazole-4-carboxylate?
The IUPAC name of ethyl 3-amino-5-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-1,2-thiazole-4-carboxylate (CID 106259004) is ethyl 3-amino-5-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-1,2-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 3-amino-5-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-1,2-thiazole-4-carboxylate?
The canonical SMILES for ethyl 3-amino-5-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-1,2-thiazole-4-carboxylate is CCOC(=O)c1c(N)nsc1NCC(CC)(CC)CO.
What is the InChIKey of ethyl 3-amino-5-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-1,2-thiazole-4-carboxylate?
The InChIKey is XSIIEFYTCMOJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3S/c1-4-13(5-2,8-17)7-15-11-9(10(14)16-20-11)12(18)19-6-3/h15,17H,4-8H2,1-3H3,(H2,14,16).
What are the key properties of ethyl 3-amino-5-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-1,2-thiazole-4-carboxylate?
ethyl 3-amino-5-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-1,2-thiazole-4-carboxylate has a molecular weight of 301.41 g/mol, XLogP of 2.11, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-5-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 106259004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).