methyl 3,3,3-trifluoro-2-methoxy-2-(1,3-thiazol-2-ylamino)propanoate

C8H9F3N2O3S — CID 3237066

IUPACmethyl 3,3,3-trifluoro-2-methoxy-2-(1,3-thiazol-2-ylamino)propanoate
SMILESCOC(=O)C(Nc1nccs1)(OC)C(F)(F)F
InChIInChI=1S/C8H9F3N2O3S/c1-15-5(14)7(16-2,8(9,10)11)13-6-12-3-4-17-6/h3-4H,1-2H3,(H,12,13)
InChIKeyQZWIKBCXHYFDBK-UHFFFAOYSA-N
MW270.23 g/mol
LogP1.63
Rot. Bonds4

About methyl 3,3,3-trifluoro-2-methoxy-2-(1,3-thiazol-2-ylamino)propanoate

methyl 3,3,3-trifluoro-2-methoxy-2-(1,3-thiazol-2-ylamino)propanoate (PubChem CID 3237066) has the molecular formula C8H9F3N2O3S and a molecular weight of 270.23 g/mol. Its IUPAC name is methyl 3,3,3-trifluoro-2-methoxy-2-(1,3-thiazol-2-ylamino)propanoate.

Molecular Properties

Compound Namemethyl 3,3,3-trifluoro-2-methoxy-2-(1,3-thiazol-2-ylamino)propanoate
PubChem CID3237066
Molecular FormulaC8H9F3N2O3S
Molecular Weight270.23 g/mol
Exact Mass270.03
IUPAC Namemethyl 3,3,3-trifluoro-2-methoxy-2-(1,3-thiazol-2-ylamino)propanoate
SMILESCOC(=O)C(Nc1nccs1)(OC)C(F)(F)F
InChIInChI=1S/C8H9F3N2O3S/c1-15-5(14)7(16-2,8(9,10)11)13-6-12-3-4-17-6/h3-4H,1-2H3,(H,12,13)
InChIKeyQZWIKBCXHYFDBK-UHFFFAOYSA-N
XLogP1.63
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.23
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3,3,3-trifluoro-2-methoxy-2-(1,3-thiazol-2-ylamino)propanoate?
The IUPAC name of methyl 3,3,3-trifluoro-2-methoxy-2-(1,3-thiazol-2-ylamino)propanoate (CID 3237066) is methyl 3,3,3-trifluoro-2-methoxy-2-(1,3-thiazol-2-ylamino)propanoate.
What is the SMILES notation for methyl 3,3,3-trifluoro-2-methoxy-2-(1,3-thiazol-2-ylamino)propanoate?
The canonical SMILES for methyl 3,3,3-trifluoro-2-methoxy-2-(1,3-thiazol-2-ylamino)propanoate is COC(=O)C(Nc1nccs1)(OC)C(F)(F)F.
What is the InChIKey of methyl 3,3,3-trifluoro-2-methoxy-2-(1,3-thiazol-2-ylamino)propanoate?
The InChIKey is QZWIKBCXHYFDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O3S/c1-15-5(14)7(16-2,8(9,10)11)13-6-12-3-4-17-6/h3-4H,1-2H3,(H,12,13).
What are the key properties of methyl 3,3,3-trifluoro-2-methoxy-2-(1,3-thiazol-2-ylamino)propanoate?
methyl 3,3,3-trifluoro-2-methoxy-2-(1,3-thiazol-2-ylamino)propanoate has a molecular weight of 270.23 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,3-trifluoro-2-methoxy-2-(1,3-thiazol-2-ylamino)propanoate is sourced from PubChem (CID 3237066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).