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

C17H12F2N2O4S — CID 7891674

IUPAC[(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] furan-2-carboxylate
SMILESC[C@H](OC(=O)c1ccco1)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1
InChIInChI=1S/C17H12F2N2O4S/c1-9(25-16(23)14-3-2-6-24-14)15(22)21-17-20-13(8-26-17)10-4-5-11(18)12(19)7-10/h2-9H,1H3,(H,20,21,22)/t9-/m0/s1
InChIKeyDVLGKXMUPCTPMV-VIFPVBQESA-N
MW378.36 g/mol
LogP3.87
Rot. Bonds5

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

[(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] furan-2-carboxylate (PubChem CID 7891674) has the molecular formula C17H12F2N2O4S and a molecular weight of 378.36 g/mol. Its IUPAC name is [(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] furan-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] furan-2-carboxylate
PubChem CID7891674
Molecular FormulaC17H12F2N2O4S
Molecular Weight378.36 g/mol
Exact Mass378.05
IUPAC Name[(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] furan-2-carboxylate
SMILESC[C@H](OC(=O)c1ccco1)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1
InChIInChI=1S/C17H12F2N2O4S/c1-9(25-16(23)14-3-2-6-24-14)15(22)21-17-20-13(8-26-17)10-4-5-11(18)12(19)7-10/h2-9H,1H3,(H,20,21,22)/t9-/m0/s1
InChIKeyDVLGKXMUPCTPMV-VIFPVBQESA-N
XLogP3.87
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.36
LogP ≤ 53.87
H-Bond Donors ≤ 51
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] 2-methylfuran-3-carboxylate
CID 7663239
[(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7890199
[(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] propanoate
CID 7851224
[(2R)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 7794025
[(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] pentanoate
CID 7790378
[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3,4-difluorobenzoate
CID 43029888
[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate
CID 46679403
[(2R)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(2-cyanophenoxy)acetate
CID 41259189
[(2R)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate
CID 40834193
N-[1-[[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 55382385

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] furan-2-carboxylate?
The IUPAC name of [(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] furan-2-carboxylate (CID 7891674) is [(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] furan-2-carboxylate.
What is the SMILES notation for [(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] furan-2-carboxylate?
The canonical SMILES for [(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] furan-2-carboxylate is C[C@H](OC(=O)c1ccco1)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] furan-2-carboxylate?
The InChIKey is DVLGKXMUPCTPMV-VIFPVBQESA-N. The full InChI is InChI=1S/C17H12F2N2O4S/c1-9(25-16(23)14-3-2-6-24-14)15(22)21-17-20-13(8-26-17)10-4-5-11(18)12(19)7-10/h2-9H,1H3,(H,20,21,22)/t9-/m0/s1.
What are the key properties of [(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] furan-2-carboxylate?
[(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] furan-2-carboxylate has a molecular weight of 378.36 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 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] furan-2-carboxylate is sourced from PubChem (CID 7891674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).