methyl 4-chloro-2-(2,2,3,3-tetrafluoropropylamino)-1,3-thiazole-5-carboxylate

C8H7ClF4N2O2S — CID 106293368

IUPACmethyl 4-chloro-2-(2,2,3,3-tetrafluoropropylamino)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NCC(F)(F)C(F)F)nc1Cl
InChIInChI=1S/C8H7ClF4N2O2S/c1-17-5(16)3-4(9)15-7(18-3)14-2-8(12,13)6(10)11/h6H,2H2,1H3,(H,14,15)
InChIKeyXQURCIUFCPRJLA-UHFFFAOYSA-N
MW306.67 g/mol
LogP2.90
Rot. Bonds5

About methyl 4-chloro-2-(2,2,3,3-tetrafluoropropylamino)-1,3-thiazole-5-carboxylate

methyl 4-chloro-2-(2,2,3,3-tetrafluoropropylamino)-1,3-thiazole-5-carboxylate (PubChem CID 106293368) has the molecular formula C8H7ClF4N2O2S and a molecular weight of 306.67 g/mol. Its IUPAC name is methyl 4-chloro-2-(2,2,3,3-tetrafluoropropylamino)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-(2,2,3,3-tetrafluoropropylamino)-1,3-thiazole-5-carboxylate
PubChem CID106293368
Molecular FormulaC8H7ClF4N2O2S
Molecular Weight306.67 g/mol
Exact Mass305.99
IUPAC Namemethyl 4-chloro-2-(2,2,3,3-tetrafluoropropylamino)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NCC(F)(F)C(F)F)nc1Cl
InChIInChI=1S/C8H7ClF4N2O2S/c1-17-5(16)3-4(9)15-7(18-3)14-2-8(12,13)6(10)11/h6H,2H2,1H3,(H,14,15)
InChIKeyXQURCIUFCPRJLA-UHFFFAOYSA-N
XLogP2.90
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.67
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-(2,2,3,3-tetrafluoropropylamino)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-(2,2,3,3-tetrafluoropropylamino)-1,3-thiazole-5-carboxylate (CID 106293368) is methyl 4-chloro-2-(2,2,3,3-tetrafluoropropylamino)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-(2,2,3,3-tetrafluoropropylamino)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-(2,2,3,3-tetrafluoropropylamino)-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NCC(F)(F)C(F)F)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-(2,2,3,3-tetrafluoropropylamino)-1,3-thiazole-5-carboxylate?
The InChIKey is XQURCIUFCPRJLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClF4N2O2S/c1-17-5(16)3-4(9)15-7(18-3)14-2-8(12,13)6(10)11/h6H,2H2,1H3,(H,14,15).
What are the key properties of methyl 4-chloro-2-(2,2,3,3-tetrafluoropropylamino)-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-(2,2,3,3-tetrafluoropropylamino)-1,3-thiazole-5-carboxylate has a molecular weight of 306.67 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-(2,2,3,3-tetrafluoropropylamino)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 106293368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).