methyl 2-amino-5-(4-fluorobenzoyl)-1,3-thiazole-4-carboxylate

C12H9FN2O3S — CID 42281605

IUPACmethyl 2-amino-5-(4-fluorobenzoyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(N)sc1C(=O)c1ccc(F)cc1
InChIInChI=1S/C12H9FN2O3S/c1-18-11(17)8-10(19-12(14)15-8)9(16)6-2-4-7(13)5-3-6/h2-5H,1H3,(H2,14,15)
InChIKeyWSHFTFVGLUAMHE-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.88
Rot. Bonds3

About methyl 2-amino-5-(4-fluorobenzoyl)-1,3-thiazole-4-carboxylate

methyl 2-amino-5-(4-fluorobenzoyl)-1,3-thiazole-4-carboxylate (PubChem CID 42281605) has the molecular formula C12H9FN2O3S and a molecular weight of 280.28 g/mol. Its IUPAC name is methyl 2-amino-5-(4-fluorobenzoyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-5-(4-fluorobenzoyl)-1,3-thiazole-4-carboxylate
PubChem CID42281605
Molecular FormulaC12H9FN2O3S
Molecular Weight280.28 g/mol
Exact Mass280.03
IUPAC Namemethyl 2-amino-5-(4-fluorobenzoyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(N)sc1C(=O)c1ccc(F)cc1
InChIInChI=1S/C12H9FN2O3S/c1-18-11(17)8-10(19-12(14)15-8)9(16)6-2-4-7(13)5-3-6/h2-5H,1H3,(H2,14,15)
InChIKeyWSHFTFVGLUAMHE-UHFFFAOYSA-N
XLogP1.88
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-(4-fluorobenzoyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-amino-5-(4-fluorobenzoyl)-1,3-thiazole-4-carboxylate (CID 42281605) is methyl 2-amino-5-(4-fluorobenzoyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-amino-5-(4-fluorobenzoyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-amino-5-(4-fluorobenzoyl)-1,3-thiazole-4-carboxylate is COC(=O)c1nc(N)sc1C(=O)c1ccc(F)cc1.
What is the InChIKey of methyl 2-amino-5-(4-fluorobenzoyl)-1,3-thiazole-4-carboxylate?
The InChIKey is WSHFTFVGLUAMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2O3S/c1-18-11(17)8-10(19-12(14)15-8)9(16)6-2-4-7(13)5-3-6/h2-5H,1H3,(H2,14,15).
What are the key properties of methyl 2-amino-5-(4-fluorobenzoyl)-1,3-thiazole-4-carboxylate?
methyl 2-amino-5-(4-fluorobenzoyl)-1,3-thiazole-4-carboxylate has a molecular weight of 280.28 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-(4-fluorobenzoyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 42281605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).