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

C9H10ClF3N2O3S — CID 55151330

IUPACmethyl 4-chloro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NCCOCC(F)(F)F)nc1Cl
InChIInChI=1S/C9H10ClF3N2O3S/c1-17-7(16)5-6(10)15-8(19-5)14-2-3-18-4-9(11,12)13/h2-4H2,1H3,(H,14,15)
InChIKeyPMGMFVCISWRPRH-UHFFFAOYSA-N
MW318.70 g/mol
LogP2.57
Rot. Bonds6

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

methyl 4-chloro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,3-thiazole-5-carboxylate (PubChem CID 55151330) has the molecular formula C9H10ClF3N2O3S and a molecular weight of 318.70 g/mol. Its IUPAC name is methyl 4-chloro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,3-thiazole-5-carboxylate
PubChem CID55151330
Molecular FormulaC9H10ClF3N2O3S
Molecular Weight318.70 g/mol
Exact Mass318.01
IUPAC Namemethyl 4-chloro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NCCOCC(F)(F)F)nc1Cl
InChIInChI=1S/C9H10ClF3N2O3S/c1-17-7(16)5-6(10)15-8(19-5)14-2-3-18-4-9(11,12)13/h2-4H2,1H3,(H,14,15)
InChIKeyPMGMFVCISWRPRH-UHFFFAOYSA-N
XLogP2.57
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.70
LogP ≤ 52.57
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-(2,2,2-trifluoroethoxy)ethylamino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,3-thiazole-5-carboxylate (CID 55151330) is methyl 4-chloro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NCCOCC(F)(F)F)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,3-thiazole-5-carboxylate?
The InChIKey is PMGMFVCISWRPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClF3N2O3S/c1-17-7(16)5-6(10)15-8(19-5)14-2-3-18-4-9(11,12)13/h2-4H2,1H3,(H,14,15).
What are the key properties of methyl 4-chloro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,3-thiazole-5-carboxylate has a molecular weight of 318.70 g/mol, XLogP of 2.57, 6 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-(2,2,2-trifluoroethoxy)ethylamino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 55151330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).