ethyl 2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]-2-fluoroacetate

C8H11FN2O2S2 — CID 79357619

IUPACethyl 2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]-2-fluoroacetate
SMILESCCOC(=O)C(F)Sc1sc(N)nc1C
InChIInChI=1S/C8H11FN2O2S2/c1-3-13-6(12)5(9)14-7-4(2)11-8(10)15-7/h5H,3H2,1-2H3,(H2,10,11)
InChIKeyXJPMREDRPSBDIL-UHFFFAOYSA-N
MW250.32 g/mol
LogP1.98
Rot. Bonds4

About ethyl 2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]-2-fluoroacetate

ethyl 2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]-2-fluoroacetate (PubChem CID 79357619) has the molecular formula C8H11FN2O2S2 and a molecular weight of 250.32 g/mol. Its IUPAC name is ethyl 2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]-2-fluoroacetate.

Molecular Properties

Compound Nameethyl 2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]-2-fluoroacetate
PubChem CID79357619
Molecular FormulaC8H11FN2O2S2
Molecular Weight250.32 g/mol
Exact Mass250.02
IUPAC Nameethyl 2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]-2-fluoroacetate
SMILESCCOC(=O)C(F)Sc1sc(N)nc1C
InChIInChI=1S/C8H11FN2O2S2/c1-3-13-6(12)5(9)14-7-4(2)11-8(10)15-7/h5H,3H2,1-2H3,(H2,10,11)
InChIKeyXJPMREDRPSBDIL-UHFFFAOYSA-N
XLogP1.98
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]-2-fluoroacetate?
The IUPAC name of ethyl 2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]-2-fluoroacetate (CID 79357619) is ethyl 2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]-2-fluoroacetate.
What is the SMILES notation for ethyl 2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]-2-fluoroacetate?
The canonical SMILES for ethyl 2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]-2-fluoroacetate is CCOC(=O)C(F)Sc1sc(N)nc1C.
What is the InChIKey of ethyl 2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]-2-fluoroacetate?
The InChIKey is XJPMREDRPSBDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11FN2O2S2/c1-3-13-6(12)5(9)14-7-4(2)11-8(10)15-7/h5H,3H2,1-2H3,(H2,10,11).
What are the key properties of ethyl 2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]-2-fluoroacetate?
ethyl 2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]-2-fluoroacetate has a molecular weight of 250.32 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]-2-fluoroacetate is sourced from PubChem (CID 79357619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).