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

C15H17FN2O2S — CID 115424360

IUPACmethyl 2-[1-(2-fluorophenyl)ethyl-methylamino]-5-methyl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(N(C)C(C)c2ccccc2F)sc1C
InChIInChI=1S/C15H17FN2O2S/c1-9(11-7-5-6-8-12(11)16)18(3)15-17-13(10(2)21-15)14(19)20-4/h5-9H,1-4H3
InChIKeyXOGBAZKAIHEMQP-UHFFFAOYSA-N
MW308.38 g/mol
LogP3.57
Rot. Bonds4

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

methyl 2-[1-(2-fluorophenyl)ethyl-methylamino]-5-methyl-1,3-thiazole-4-carboxylate (PubChem CID 115424360) has the molecular formula C15H17FN2O2S and a molecular weight of 308.38 g/mol. Its IUPAC name is methyl 2-[1-(2-fluorophenyl)ethyl-methylamino]-5-methyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-(2-fluorophenyl)ethyl-methylamino]-5-methyl-1,3-thiazole-4-carboxylate
PubChem CID115424360
Molecular FormulaC15H17FN2O2S
Molecular Weight308.38 g/mol
Exact Mass308.10
IUPAC Namemethyl 2-[1-(2-fluorophenyl)ethyl-methylamino]-5-methyl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(N(C)C(C)c2ccccc2F)sc1C
InChIInChI=1S/C15H17FN2O2S/c1-9(11-7-5-6-8-12(11)16)18(3)15-17-13(10(2)21-15)14(19)20-4/h5-9H,1-4H3
InChIKeyXOGBAZKAIHEMQP-UHFFFAOYSA-N
XLogP3.57
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(2-fluorophenyl)ethyl-methylamino]-5-methyl-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[1-(2-fluorophenyl)ethyl-methylamino]-5-methyl-1,3-thiazole-4-carboxylate (CID 115424360) is methyl 2-[1-(2-fluorophenyl)ethyl-methylamino]-5-methyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[1-(2-fluorophenyl)ethyl-methylamino]-5-methyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[1-(2-fluorophenyl)ethyl-methylamino]-5-methyl-1,3-thiazole-4-carboxylate is COC(=O)c1nc(N(C)C(C)c2ccccc2F)sc1C.
What is the InChIKey of methyl 2-[1-(2-fluorophenyl)ethyl-methylamino]-5-methyl-1,3-thiazole-4-carboxylate?
The InChIKey is XOGBAZKAIHEMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O2S/c1-9(11-7-5-6-8-12(11)16)18(3)15-17-13(10(2)21-15)14(19)20-4/h5-9H,1-4H3.
What are the key properties of methyl 2-[1-(2-fluorophenyl)ethyl-methylamino]-5-methyl-1,3-thiazole-4-carboxylate?
methyl 2-[1-(2-fluorophenyl)ethyl-methylamino]-5-methyl-1,3-thiazole-4-carboxylate has a molecular weight of 308.38 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(2-fluorophenyl)ethyl-methylamino]-5-methyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 115424360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).