[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 5-(methylamino)-1,3-thiazole-4-carboxylate

C14H13F2N3O3S — CID 56793347

IUPAC[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 5-(methylamino)-1,3-thiazole-4-carboxylate
SMILESCNc1scnc1C(=O)OC(C)C(=O)Nc1cc(F)ccc1F
InChIInChI=1S/C14H13F2N3O3S/c1-7(22-14(21)11-13(17-2)23-6-18-11)12(20)19-10-5-8(15)3-4-9(10)16/h3-7,17H,1-2H3,(H,19,20)
InChIKeyWYXZDTANZPVLKN-UHFFFAOYSA-N
MW341.34 g/mol
LogP2.65
Rot. Bonds5

About [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 5-(methylamino)-1,3-thiazole-4-carboxylate

[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 5-(methylamino)-1,3-thiazole-4-carboxylate (PubChem CID 56793347) has the molecular formula C14H13F2N3O3S and a molecular weight of 341.34 g/mol. Its IUPAC name is [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 5-(methylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 5-(methylamino)-1,3-thiazole-4-carboxylate
PubChem CID56793347
Molecular FormulaC14H13F2N3O3S
Molecular Weight341.34 g/mol
Exact Mass341.06
IUPAC Name[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 5-(methylamino)-1,3-thiazole-4-carboxylate
SMILESCNc1scnc1C(=O)OC(C)C(=O)Nc1cc(F)ccc1F
InChIInChI=1S/C14H13F2N3O3S/c1-7(22-14(21)11-13(17-2)23-6-18-11)12(20)19-10-5-8(15)3-4-9(10)16/h3-7,17H,1-2H3,(H,19,20)
InChIKeyWYXZDTANZPVLKN-UHFFFAOYSA-N
XLogP2.65
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-methyl-1,2-oxazole-5-carboxylate
CID 9383653
[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate
CID 8958767
[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 8976581
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 46617149
[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
CID 8979230
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 46684955
[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 8738422
[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
CID 8540281
[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
CID 8540288
[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9386394
[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 8618547
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-(2-methylpropoxy)benzoate
CID 46625288

Frequently Asked Questions

What is the IUPAC name of [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 5-(methylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 5-(methylamino)-1,3-thiazole-4-carboxylate (CID 56793347) is [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 5-(methylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 5-(methylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 5-(methylamino)-1,3-thiazole-4-carboxylate is CNc1scnc1C(=O)OC(C)C(=O)Nc1cc(F)ccc1F.
What is the InChIKey of [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 5-(methylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is WYXZDTANZPVLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2N3O3S/c1-7(22-14(21)11-13(17-2)23-6-18-11)12(20)19-10-5-8(15)3-4-9(10)16/h3-7,17H,1-2H3,(H,19,20).
What are the key properties of [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 5-(methylamino)-1,3-thiazole-4-carboxylate?
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 5-(methylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 341.34 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 5-(methylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 56793347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).