methyl 2-amino-5-[3-(2,2,2-trifluoroacetyl)oxypropyl]-1,3-thiazole-4-carboxylate

C10H11F3N2O4S — CID 167520527

IUPACmethyl 2-amino-5-[3-(2,2,2-trifluoroacetyl)oxypropyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(N)sc1CCCOC(=O)C(F)(F)F
InChIInChI=1S/C10H11F3N2O4S/c1-18-7(16)6-5(20-9(14)15-6)3-2-4-19-8(17)10(11,12)13/h2-4H2,1H3,(H2,14,15)
InChIKeyIGUNFSHCZBBKEB-UHFFFAOYSA-N
MW312.27 g/mol
LogP1.55
Rot. Bonds5

About methyl 2-amino-5-[3-(2,2,2-trifluoroacetyl)oxypropyl]-1,3-thiazole-4-carboxylate

methyl 2-amino-5-[3-(2,2,2-trifluoroacetyl)oxypropyl]-1,3-thiazole-4-carboxylate (PubChem CID 167520527) has the molecular formula C10H11F3N2O4S and a molecular weight of 312.27 g/mol. Its IUPAC name is methyl 2-amino-5-[3-(2,2,2-trifluoroacetyl)oxypropyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-5-[3-(2,2,2-trifluoroacetyl)oxypropyl]-1,3-thiazole-4-carboxylate
PubChem CID167520527
Molecular FormulaC10H11F3N2O4S
Molecular Weight312.27 g/mol
Exact Mass312.04
IUPAC Namemethyl 2-amino-5-[3-(2,2,2-trifluoroacetyl)oxypropyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(N)sc1CCCOC(=O)C(F)(F)F
InChIInChI=1S/C10H11F3N2O4S/c1-18-7(16)6-5(20-9(14)15-6)3-2-4-19-8(17)10(11,12)13/h2-4H2,1H3,(H2,14,15)
InChIKeyIGUNFSHCZBBKEB-UHFFFAOYSA-N
XLogP1.55
TPSA91.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.27
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-amino-5-(propan-2-yl)-1,3-thiazole-4-carboxylate
CID 737584
2-Amino-5-propyl-4-phosphonomethoxycarbonylthiazole
CID 22280501
Methyl 2-amino-5-ethyl-1,3-thiazole-4-carboxylate
CID 737585
Methyl 2-amino-5-cyclopropyl-1,3-thiazole-4-carboxylate
CID 86775516
Methyl 2-chloro-5-[3-(2,2,2-trifluoroacetyl)oxypropyl]-1,3-thiazole-4-carboxylate
CID 167520494
ethyl 5-[(2S)-4-methoxybutan-2-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
CID 173755512
Ethyl 2-amino-5-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxylate
CID 177178167
Methyl 2-amino-5-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazole-4-carboxylate
CID 165527747
Tert-butyl 2-amino-5-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazole-4-carboxylate
CID 165527980
Ethyl 2-amino-5-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazole-4-carboxylate
CID 165957964
Ethyl 2-amino-5-ethyl-1,3-thiazole-4-carboxylate
CID 12603724
Ethyl 2-amino-5-propyl-1,3-thiazole-4-carboxylate
CID 12603725

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-[3-(2,2,2-trifluoroacetyl)oxypropyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-amino-5-[3-(2,2,2-trifluoroacetyl)oxypropyl]-1,3-thiazole-4-carboxylate (CID 167520527) is methyl 2-amino-5-[3-(2,2,2-trifluoroacetyl)oxypropyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-amino-5-[3-(2,2,2-trifluoroacetyl)oxypropyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-amino-5-[3-(2,2,2-trifluoroacetyl)oxypropyl]-1,3-thiazole-4-carboxylate is COC(=O)c1nc(N)sc1CCCOC(=O)C(F)(F)F.
What is the InChIKey of methyl 2-amino-5-[3-(2,2,2-trifluoroacetyl)oxypropyl]-1,3-thiazole-4-carboxylate?
The InChIKey is IGUNFSHCZBBKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O4S/c1-18-7(16)6-5(20-9(14)15-6)3-2-4-19-8(17)10(11,12)13/h2-4H2,1H3,(H2,14,15).
What are the key properties of methyl 2-amino-5-[3-(2,2,2-trifluoroacetyl)oxypropyl]-1,3-thiazole-4-carboxylate?
methyl 2-amino-5-[3-(2,2,2-trifluoroacetyl)oxypropyl]-1,3-thiazole-4-carboxylate has a molecular weight of 312.27 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-[3-(2,2,2-trifluoroacetyl)oxypropyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 167520527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).