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

C12H11FN2O2S — CID 80571968

IUPACmethyl 2-[(4-fluorophenyl)methylamino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(NCc2ccc(F)cc2)s1
InChIInChI=1S/C12H11FN2O2S/c1-17-11(16)10-7-15-12(18-10)14-6-8-2-4-9(13)5-3-8/h2-5,7H,6H2,1H3,(H,14,15)
InChIKeyLDLROMOOOJCBQW-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.68
Rot. Bonds4

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

methyl 2-[(4-fluorophenyl)methylamino]-1,3-thiazole-5-carboxylate (PubChem CID 80571968) has the molecular formula C12H11FN2O2S and a molecular weight of 266.30 g/mol. Its IUPAC name is methyl 2-[(4-fluorophenyl)methylamino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-fluorophenyl)methylamino]-1,3-thiazole-5-carboxylate
PubChem CID80571968
Molecular FormulaC12H11FN2O2S
Molecular Weight266.30 g/mol
Exact Mass266.05
IUPAC Namemethyl 2-[(4-fluorophenyl)methylamino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(NCc2ccc(F)cc2)s1
InChIInChI=1S/C12H11FN2O2S/c1-17-11(16)10-7-15-12(18-10)14-6-8-2-4-9(13)5-3-8/h2-5,7H,6H2,1H3,(H,14,15)
InChIKeyLDLROMOOOJCBQW-UHFFFAOYSA-N
XLogP2.68
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.68
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]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[(4-fluorophenyl)methylamino]-1,3-thiazole-5-carboxylate (CID 80571968) is methyl 2-[(4-fluorophenyl)methylamino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(4-fluorophenyl)methylamino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[(4-fluorophenyl)methylamino]-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(NCc2ccc(F)cc2)s1.
What is the InChIKey of methyl 2-[(4-fluorophenyl)methylamino]-1,3-thiazole-5-carboxylate?
The InChIKey is LDLROMOOOJCBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O2S/c1-17-11(16)10-7-15-12(18-10)14-6-8-2-4-9(13)5-3-8/h2-5,7H,6H2,1H3,(H,14,15).
What are the key properties of methyl 2-[(4-fluorophenyl)methylamino]-1,3-thiazole-5-carboxylate?
methyl 2-[(4-fluorophenyl)methylamino]-1,3-thiazole-5-carboxylate has a molecular weight of 266.30 g/mol, XLogP of 2.68, 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]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 80571968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).