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

C13H12FN3O3S — CID 50743406

IUPACmethyl 4-amino-3-[(4-fluorophenyl)methylcarbamoyl]-1,2-thiazole-5-carboxylate
SMILESCOC(=O)c1snc(C(=O)NCc2ccc(F)cc2)c1N
InChIInChI=1S/C13H12FN3O3S/c1-20-13(19)11-9(15)10(17-21-11)12(18)16-6-7-2-4-8(14)5-3-7/h2-5H,6,15H2,1H3,(H,16,18)
InChIKeyRGTHFAOEVKHKIF-UHFFFAOYSA-N
MW309.32 g/mol
LogP1.58
Rot. Bonds4

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

methyl 4-amino-3-[(4-fluorophenyl)methylcarbamoyl]-1,2-thiazole-5-carboxylate (PubChem CID 50743406) has the molecular formula C13H12FN3O3S and a molecular weight of 309.32 g/mol. Its IUPAC name is methyl 4-amino-3-[(4-fluorophenyl)methylcarbamoyl]-1,2-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-3-[(4-fluorophenyl)methylcarbamoyl]-1,2-thiazole-5-carboxylate
PubChem CID50743406
Molecular FormulaC13H12FN3O3S
Molecular Weight309.32 g/mol
Exact Mass309.06
IUPAC Namemethyl 4-amino-3-[(4-fluorophenyl)methylcarbamoyl]-1,2-thiazole-5-carboxylate
SMILESCOC(=O)c1snc(C(=O)NCc2ccc(F)cc2)c1N
InChIInChI=1S/C13H12FN3O3S/c1-20-13(19)11-9(15)10(17-21-11)12(18)16-6-7-2-4-8(14)5-3-7/h2-5H,6,15H2,1H3,(H,16,18)
InChIKeyRGTHFAOEVKHKIF-UHFFFAOYSA-N
XLogP1.58
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-3-N-[(3-methoxyphenyl)methyl]-5-N-[(4-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
CID 46395404
methyl 4-amino-3-(4-fluorophenyl)-1,2-thiazole-5-carboxylate
CID 13073191
4-amino-5-N-benzyl-3-N-[(3-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
CID 53134282
4-amino-5-N-[(3,5-difluorophenyl)methyl]-3-N-propan-2-yl-1,2-thiazole-3,5-dicarboxamide
CID 53134294
4-amino-3-N-[(2-chlorophenyl)methyl]-5-N-[(4-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
CID 53331405
4-amino-5-N-[(3,4-dimethylphenyl)methyl]-3-N-[(3-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
CID 46395418
4-amino-5-N-[2-(benzylamino)-2-oxoethyl]-3-N-cyclohexyl-5-N-[(4-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
CID 1156809
N-[(4-fluorophenyl)methyl]-5-methylthiadiazole-4-carboxamide
CID 35763898
4-amino-3-N-cyclopentyl-5-N-(4-fluorophenyl)-5-N-[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]-1,2-thiazole-3,5-dicarboxamide
CID 3190431
4-amino-5-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-N-(2-phenylethyl)-1,2-thiazole-3,5-dicarboxamide
CID 23959250
4-amino-3-N-[(3-methoxyphenyl)methyl]-5-N-(2-methylpropyl)-1,2-thiazole-3,5-dicarboxamide
CID 53134287
4-amino-5-N-[(1S)-1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-5-N-[(4-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
CID 40652009

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-[(4-fluorophenyl)methylcarbamoyl]-1,2-thiazole-5-carboxylate?
The IUPAC name of methyl 4-amino-3-[(4-fluorophenyl)methylcarbamoyl]-1,2-thiazole-5-carboxylate (CID 50743406) is methyl 4-amino-3-[(4-fluorophenyl)methylcarbamoyl]-1,2-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-amino-3-[(4-fluorophenyl)methylcarbamoyl]-1,2-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-amino-3-[(4-fluorophenyl)methylcarbamoyl]-1,2-thiazole-5-carboxylate is COC(=O)c1snc(C(=O)NCc2ccc(F)cc2)c1N.
What is the InChIKey of methyl 4-amino-3-[(4-fluorophenyl)methylcarbamoyl]-1,2-thiazole-5-carboxylate?
The InChIKey is RGTHFAOEVKHKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O3S/c1-20-13(19)11-9(15)10(17-21-11)12(18)16-6-7-2-4-8(14)5-3-7/h2-5H,6,15H2,1H3,(H,16,18).
What are the key properties of methyl 4-amino-3-[(4-fluorophenyl)methylcarbamoyl]-1,2-thiazole-5-carboxylate?
methyl 4-amino-3-[(4-fluorophenyl)methylcarbamoyl]-1,2-thiazole-5-carboxylate has a molecular weight of 309.32 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-[(4-fluorophenyl)methylcarbamoyl]-1,2-thiazole-5-carboxylate is sourced from PubChem (CID 50743406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).