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

C10H9ClF3NO4S — CID 167520494

IUPACmethyl 2-chloro-5-[3-(2,2,2-trifluoroacetyl)oxypropyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(Cl)sc1CCCOC(=O)C(F)(F)F
InChIInChI=1S/C10H9ClF3NO4S/c1-18-7(16)6-5(20-9(11)15-6)3-2-4-19-8(17)10(12,13)14/h2-4H2,1H3
InChIKeyOQMOEJCWCZYOGP-UHFFFAOYSA-N
MW331.70 g/mol
LogP2.62
Rot. Bonds5

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

methyl 2-chloro-5-[3-(2,2,2-trifluoroacetyl)oxypropyl]-1,3-thiazole-4-carboxylate (PubChem CID 167520494) has the molecular formula C10H9ClF3NO4S and a molecular weight of 331.70 g/mol. Its IUPAC name is methyl 2-chloro-5-[3-(2,2,2-trifluoroacetyl)oxypropyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[3-(2,2,2-trifluoroacetyl)oxypropyl]-1,3-thiazole-4-carboxylate
PubChem CID167520494
Molecular FormulaC10H9ClF3NO4S
Molecular Weight331.70 g/mol
Exact Mass330.99
IUPAC Namemethyl 2-chloro-5-[3-(2,2,2-trifluoroacetyl)oxypropyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(Cl)sc1CCCOC(=O)C(F)(F)F
InChIInChI=1S/C10H9ClF3NO4S/c1-18-7(16)6-5(20-9(11)15-6)3-2-4-19-8(17)10(12,13)14/h2-4H2,1H3
InChIKeyOQMOEJCWCZYOGP-UHFFFAOYSA-N
XLogP2.62
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.70
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

US11390631, Example 453
CID 126482693
ethyl 5-[(1R)-2-(methoxymethyl)cyclopropyl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
CID 142552826
ethyl 5-[(1R,2R)-2-(methoxymethyl)cyclopropyl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
CID 148236742
Ethyl 2-bromo-5-(1,1-difluoroethyl)-1,3-thiazole-4-carboxylate
CID 156249472
Methyl 2-amino-5-[3-(2,2,2-trifluoroacetyl)oxypropyl]-1,3-thiazole-4-carboxylate
CID 167520527
ethyl 5-[(2S)-4-methoxybutan-2-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
CID 173755512
Ethyl 2-chloro-5-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxylate
CID 177178134
Ethyl 2-methylsulfanyl-5-propyl-1,3-thiazole-4-carboxylate
CID 14358469
4-Thiazolecarboxylic acid, 5-propyl-, ethyl ester
CID 12300672
2-Methyl-4-ethoxycarbonyl-5-(3-ethoxycarbonyl-propyl)-thiazole
CID 20334088
4-Ethoxycarbonyl-5-(3-ethoxycarbonyl-propyl)-thiazole
CID 20334094
Ethyl 2-diethoxyphosphinothioyloxy-5-hexyl-1,3-thiazole-4-carboxylate
CID 53998061

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[3-(2,2,2-trifluoroacetyl)oxypropyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-chloro-5-[3-(2,2,2-trifluoroacetyl)oxypropyl]-1,3-thiazole-4-carboxylate (CID 167520494) is methyl 2-chloro-5-[3-(2,2,2-trifluoroacetyl)oxypropyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-chloro-5-[3-(2,2,2-trifluoroacetyl)oxypropyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-chloro-5-[3-(2,2,2-trifluoroacetyl)oxypropyl]-1,3-thiazole-4-carboxylate is COC(=O)c1nc(Cl)sc1CCCOC(=O)C(F)(F)F.
What is the InChIKey of methyl 2-chloro-5-[3-(2,2,2-trifluoroacetyl)oxypropyl]-1,3-thiazole-4-carboxylate?
The InChIKey is OQMOEJCWCZYOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF3NO4S/c1-18-7(16)6-5(20-9(11)15-6)3-2-4-19-8(17)10(12,13)14/h2-4H2,1H3.
What are the key properties of methyl 2-chloro-5-[3-(2,2,2-trifluoroacetyl)oxypropyl]-1,3-thiazole-4-carboxylate?
methyl 2-chloro-5-[3-(2,2,2-trifluoroacetyl)oxypropyl]-1,3-thiazole-4-carboxylate has a molecular weight of 331.70 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[3-(2,2,2-trifluoroacetyl)oxypropyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 167520494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).