methyl 2-[(4-fluorophenyl)methylamino]-5-methyl-1,3-thiazole-4-carboxylate

C13H13FN2O2S — CID 113306639

IUPACmethyl 2-[(4-fluorophenyl)methylamino]-5-methyl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NCc2ccc(F)cc2)sc1C
InChIInChI=1S/C13H13FN2O2S/c1-8-11(12(17)18-2)16-13(19-8)15-7-9-3-5-10(14)6-4-9/h3-6H,7H2,1-2H3,(H,15,16)
InChIKeyKWRMBNRLYMTYLM-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.99
Rot. Bonds4

About methyl 2-[(4-fluorophenyl)methylamino]-5-methyl-1,3-thiazole-4-carboxylate

methyl 2-[(4-fluorophenyl)methylamino]-5-methyl-1,3-thiazole-4-carboxylate (PubChem CID 113306639) has the molecular formula C13H13FN2O2S and a molecular weight of 280.32 g/mol. Its IUPAC name is methyl 2-[(4-fluorophenyl)methylamino]-5-methyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-fluorophenyl)methylamino]-5-methyl-1,3-thiazole-4-carboxylate
PubChem CID113306639
Molecular FormulaC13H13FN2O2S
Molecular Weight280.32 g/mol
Exact Mass280.07
IUPAC Namemethyl 2-[(4-fluorophenyl)methylamino]-5-methyl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NCc2ccc(F)cc2)sc1C
InChIInChI=1S/C13H13FN2O2S/c1-8-11(12(17)18-2)16-13(19-8)15-7-9-3-5-10(14)6-4-9/h3-6H,7H2,1-2H3,(H,15,16)
InChIKeyKWRMBNRLYMTYLM-UHFFFAOYSA-N
XLogP2.99
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-fluorophenyl)methylamino]-5-methyl-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[(4-fluorophenyl)methylamino]-5-methyl-1,3-thiazole-4-carboxylate (CID 113306639) is methyl 2-[(4-fluorophenyl)methylamino]-5-methyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[(4-fluorophenyl)methylamino]-5-methyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[(4-fluorophenyl)methylamino]-5-methyl-1,3-thiazole-4-carboxylate is COC(=O)c1nc(NCc2ccc(F)cc2)sc1C.
What is the InChIKey of methyl 2-[(4-fluorophenyl)methylamino]-5-methyl-1,3-thiazole-4-carboxylate?
The InChIKey is KWRMBNRLYMTYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2S/c1-8-11(12(17)18-2)16-13(19-8)15-7-9-3-5-10(14)6-4-9/h3-6H,7H2,1-2H3,(H,15,16).
What are the key properties of methyl 2-[(4-fluorophenyl)methylamino]-5-methyl-1,3-thiazole-4-carboxylate?
methyl 2-[(4-fluorophenyl)methylamino]-5-methyl-1,3-thiazole-4-carboxylate has a molecular weight of 280.32 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-fluorophenyl)methylamino]-5-methyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 113306639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).