[(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3-hydroxybenzoate

C19H14F2N2O4S — CID 7890199

IUPAC[(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3-hydroxybenzoate
SMILESC[C@H](OC(=O)c1cccc(O)c1)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1
InChIInChI=1S/C19H14F2N2O4S/c1-10(27-18(26)12-3-2-4-13(24)7-12)17(25)23-19-22-16(9-28-19)11-5-6-14(20)15(21)8-11/h2-10,24H,1H3,(H,22,23,25)/t10-/m0/s1
InChIKeyFXHQRYHVHXBUSS-JTQLQIEISA-N
MW404.39 g/mol
LogP3.98
Rot. Bonds5

About [(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3-hydroxybenzoate

[(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3-hydroxybenzoate (PubChem CID 7890199) has the molecular formula C19H14F2N2O4S and a molecular weight of 404.39 g/mol. Its IUPAC name is [(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3-hydroxybenzoate.

Molecular Properties

Compound Name[(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3-hydroxybenzoate
PubChem CID7890199
Molecular FormulaC19H14F2N2O4S
Molecular Weight404.39 g/mol
Exact Mass404.06
IUPAC Name[(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3-hydroxybenzoate
SMILESC[C@H](OC(=O)c1cccc(O)c1)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1
InChIInChI=1S/C19H14F2N2O4S/c1-10(27-18(26)12-3-2-4-13(24)7-12)17(25)23-19-22-16(9-28-19)11-5-6-14(20)15(21)8-11/h2-10,24H,1H3,(H,22,23,25)/t10-/m0/s1
InChIKeyFXHQRYHVHXBUSS-JTQLQIEISA-N
XLogP3.98
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 7794025
[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3,4-difluorobenzoate
CID 43029888
[(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] furan-2-carboxylate
CID 7891674
[(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] propanoate
CID 7851224
[(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-methoxyacetate
CID 7775931
[(2R)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2,4-dimethylbenzoate
CID 7796055
[(2R)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate
CID 7663239
[1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3-aminobenzoate
CID 23888061
[(2R)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] pentanoate
CID 7790378
[(2R)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 3-acetamidobenzoate
CID 8821041
[(2R)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(2-cyanophenoxy)acetate
CID 41259189
[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate
CID 3590178

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3-hydroxybenzoate?
The IUPAC name of [(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3-hydroxybenzoate (CID 7890199) is [(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3-hydroxybenzoate.
What is the SMILES notation for [(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3-hydroxybenzoate?
The canonical SMILES for [(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3-hydroxybenzoate is C[C@H](OC(=O)c1cccc(O)c1)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1.
What is the InChIKey of [(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3-hydroxybenzoate?
The InChIKey is FXHQRYHVHXBUSS-JTQLQIEISA-N. The full InChI is InChI=1S/C19H14F2N2O4S/c1-10(27-18(26)12-3-2-4-13(24)7-12)17(25)23-19-22-16(9-28-19)11-5-6-14(20)15(21)8-11/h2-10,24H,1H3,(H,22,23,25)/t10-/m0/s1.
What are the key properties of [(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3-hydroxybenzoate?
[(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3-hydroxybenzoate has a molecular weight of 404.39 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3-hydroxybenzoate is sourced from PubChem (CID 7890199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).