methyl 3-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-4-fluorobenzoate

C13H12FN3O3S — CID 62793074

IUPACmethyl 3-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(NC(=O)c2sc(N)nc2C)c1
InChIInChI=1S/C13H12FN3O3S/c1-6-10(21-13(15)16-6)11(18)17-9-5-7(12(19)20-2)3-4-8(9)14/h3-5H,1-2H3,(H2,15,16)(H,17,18)
InChIKeyVSFLKFKKHHYLDL-UHFFFAOYSA-N
MW309.32 g/mol
LogP2.21
Rot. Bonds3

About methyl 3-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-4-fluorobenzoate

methyl 3-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-4-fluorobenzoate (PubChem CID 62793074) has the molecular formula C13H12FN3O3S and a molecular weight of 309.32 g/mol. Its IUPAC name is methyl 3-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-4-fluorobenzoate
PubChem CID62793074
Molecular FormulaC13H12FN3O3S
Molecular Weight309.32 g/mol
Exact Mass309.06
IUPAC Namemethyl 3-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(NC(=O)c2sc(N)nc2C)c1
InChIInChI=1S/C13H12FN3O3S/c1-6-10(21-13(15)16-6)11(18)17-9-5-7(12(19)20-2)3-4-8(9)14/h3-5H,1-2H3,(H2,15,16)(H,17,18)
InChIKeyVSFLKFKKHHYLDL-UHFFFAOYSA-N
XLogP2.21
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-4-chlorobenzoate
CID 62794444
methyl 3-[(2-amino-1,3-thiazole-4-carbonyl)amino]-4-fluorobenzoate
CID 62786661
methyl 2-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-5-methylbenzoate
CID 62794085
2-amino-N-(4-fluoro-2-iodophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 79766278
2-amino-4-methyl-N-(2,3,5,6-tetrafluorophenyl)-1,3-thiazole-5-carboxamide
CID 107641671
2-amino-N-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 62793569
methyl 4-fluoro-3-[(5-methyl-1H-pyrazole-4-carbonyl)amino]benzoate
CID 63998429
2-amino-N-(2-methoxy-3-pyridinyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 55115300
2-amino-N-(3-fluoro-5-methylphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 79049476
2-amino-4-methyl-N-[4-(methylcarbamoyl)phenyl]-1,3-thiazole-5-carboxamide
CID 62792729
2-amino-N-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 62793227
methyl 4-fluoro-3-[[2-(2-methoxyethylamino)acetyl]amino]benzoate
CID 79281167

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-4-fluorobenzoate?
The IUPAC name of methyl 3-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-4-fluorobenzoate (CID 62793074) is methyl 3-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-4-fluorobenzoate.
What is the SMILES notation for methyl 3-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-4-fluorobenzoate?
The canonical SMILES for methyl 3-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-4-fluorobenzoate is COC(=O)c1ccc(F)c(NC(=O)c2sc(N)nc2C)c1.
What is the InChIKey of methyl 3-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-4-fluorobenzoate?
The InChIKey is VSFLKFKKHHYLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O3S/c1-6-10(21-13(15)16-6)11(18)17-9-5-7(12(19)20-2)3-4-8(9)14/h3-5H,1-2H3,(H2,15,16)(H,17,18).
What are the key properties of methyl 3-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-4-fluorobenzoate?
methyl 3-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-4-fluorobenzoate has a molecular weight of 309.32 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-4-fluorobenzoate is sourced from PubChem (CID 62793074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).