methyl 2-(3-fluoroanilino)-1,3-thiazole-4-carboxylate

C11H9FN2O2S — CID 115423227

IUPACmethyl 2-(3-fluoroanilino)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(Nc2cccc(F)c2)n1
InChIInChI=1S/C11H9FN2O2S/c1-16-10(15)9-6-17-11(14-9)13-8-4-2-3-7(12)5-8/h2-6H,1H3,(H,13,14)
InChIKeyJAHSTQLYNVNBHV-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.81
Rot. Bonds3

About methyl 2-(3-fluoroanilino)-1,3-thiazole-4-carboxylate

methyl 2-(3-fluoroanilino)-1,3-thiazole-4-carboxylate (PubChem CID 115423227) has the molecular formula C11H9FN2O2S and a molecular weight of 252.27 g/mol. Its IUPAC name is methyl 2-(3-fluoroanilino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-fluoroanilino)-1,3-thiazole-4-carboxylate
PubChem CID115423227
Molecular FormulaC11H9FN2O2S
Molecular Weight252.27 g/mol
Exact Mass252.04
IUPAC Namemethyl 2-(3-fluoroanilino)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(Nc2cccc(F)c2)n1
InChIInChI=1S/C11H9FN2O2S/c1-16-10(15)9-6-17-11(14-9)13-8-4-2-3-7(12)5-8/h2-6H,1H3,(H,13,14)
InChIKeyJAHSTQLYNVNBHV-UHFFFAOYSA-N
XLogP2.81
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(3,5-difluoroanilino)-1,3-thiazole-4-carboxylate
CID 115423273
methyl 2-(3-ethoxyanilino)-1,3-thiazole-4-carboxylate
CID 115423970
methyl 2-(2,6-difluoroanilino)-1,3-thiazole-4-carboxylate
CID 113306686
methyl 2-(2-fluoroanilino)-1,3-thiazole-4-carboxylate
CID 115423247
ethyl 2-(3-ethylanilino)-1,3-thiazole-4-carboxylate
CID 113221139
methyl 2-(4-propan-2-ylanilino)-1,3-thiazole-4-carboxylate
CID 113306613
methyl 2-[4-(dimethylamino)anilino]-1,3-thiazole-4-carboxylate
CID 115423636
methyl 2-(2-fluoro-5-methylanilino)-1,3-thiazole-4-carboxylate
CID 115423315
methyl 2-(4-chloro-2-fluoroanilino)-1,3-thiazole-4-carboxylate
CID 113307015
methyl 2-(4-methylsulfonylanilino)-1,3-thiazole-4-carboxylate
CID 115423211
methyl 2-[(5-methyl-3-pyridinyl)amino]-1,3-thiazole-4-carboxylate
CID 107587138
methyl 6-[(3-fluorophenyl)carbamoyl]pyridine-2-carboxylate
CID 3926848

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-fluoroanilino)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-(3-fluoroanilino)-1,3-thiazole-4-carboxylate (CID 115423227) is methyl 2-(3-fluoroanilino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-(3-fluoroanilino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-(3-fluoroanilino)-1,3-thiazole-4-carboxylate is COC(=O)c1csc(Nc2cccc(F)c2)n1.
What is the InChIKey of methyl 2-(3-fluoroanilino)-1,3-thiazole-4-carboxylate?
The InChIKey is JAHSTQLYNVNBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2O2S/c1-16-10(15)9-6-17-11(14-9)13-8-4-2-3-7(12)5-8/h2-6H,1H3,(H,13,14).
What are the key properties of methyl 2-(3-fluoroanilino)-1,3-thiazole-4-carboxylate?
methyl 2-(3-fluoroanilino)-1,3-thiazole-4-carboxylate has a molecular weight of 252.27 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-fluoroanilino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 115423227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).