methyl 4-chloro-2-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazole-5-carboxylate

C8H8ClF3N2O2S2 — CID 113347551

IUPACmethyl 4-chloro-2-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NCCSC(F)(F)F)nc1Cl
InChIInChI=1S/C8H8ClF3N2O2S2/c1-16-6(15)4-5(9)14-7(18-4)13-2-3-17-8(10,11)12/h2-3H2,1H3,(H,13,14)
InChIKeyJEWMFSBPHDTTOK-UHFFFAOYSA-N
MW320.75 g/mol
LogP3.25
Rot. Bonds5

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

methyl 4-chloro-2-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazole-5-carboxylate (PubChem CID 113347551) has the molecular formula C8H8ClF3N2O2S2 and a molecular weight of 320.75 g/mol. Its IUPAC name is methyl 4-chloro-2-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazole-5-carboxylate
PubChem CID113347551
Molecular FormulaC8H8ClF3N2O2S2
Molecular Weight320.75 g/mol
Exact Mass319.97
IUPAC Namemethyl 4-chloro-2-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NCCSC(F)(F)F)nc1Cl
InChIInChI=1S/C8H8ClF3N2O2S2/c1-16-6(15)4-5(9)14-7(18-4)13-2-3-17-8(10,11)12/h2-3H2,1H3,(H,13,14)
InChIKeyJEWMFSBPHDTTOK-UHFFFAOYSA-N
XLogP3.25
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.75
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazole-5-carboxylate (CID 113347551) is methyl 4-chloro-2-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NCCSC(F)(F)F)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazole-5-carboxylate?
The InChIKey is JEWMFSBPHDTTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClF3N2O2S2/c1-16-6(15)4-5(9)14-7(18-4)13-2-3-17-8(10,11)12/h2-3H2,1H3,(H,13,14).
What are the key properties of methyl 4-chloro-2-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazole-5-carboxylate has a molecular weight of 320.75 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 113347551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).