[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate

C19H18FNO3S2 — CID 8851072

IUPAC[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate
SMILESC[C@H](OC(=O)c1ccc(C2SCCS2)cc1)C(=O)Nc1cccc(F)c1
InChIInChI=1S/C19H18FNO3S2/c1-12(17(22)21-16-4-2-3-15(20)11-16)24-18(23)13-5-7-14(8-6-13)19-25-9-10-26-19/h2-8,11-12,19H,9-10H2,1H3,(H,21,22)/t12-/m0/s1
InChIKeyWAKRGKPYIYMQRB-LBPRGKRZSA-N
MW391.49 g/mol
LogP4.49
Rot. Bonds5

About [(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate

[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate (PubChem CID 8851072) has the molecular formula C19H18FNO3S2 and a molecular weight of 391.49 g/mol. Its IUPAC name is [(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate.

Molecular Properties

Compound Name[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate
PubChem CID8851072
Molecular FormulaC19H18FNO3S2
Molecular Weight391.49 g/mol
Exact Mass391.07
IUPAC Name[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate
SMILESC[C@H](OC(=O)c1ccc(C2SCCS2)cc1)C(=O)Nc1cccc(F)c1
InChIInChI=1S/C19H18FNO3S2/c1-12(17(22)21-16-4-2-3-15(20)11-16)24-18(23)13-5-7-14(8-6-13)19-25-9-10-26-19/h2-8,11-12,19H,9-10H2,1H3,(H,21,22)/t12-/m0/s1
InChIKeyWAKRGKPYIYMQRB-LBPRGKRZSA-N
XLogP4.49
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744361
[1-(3-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 46629233
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate
CID 8851162
[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 9383790
[1-(3-fluoroanilino)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
CID 55418940
[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate
CID 8851228
[(2R)-1-anilino-1-oxopropan-2-yl] 3-fluorobenzoate
CID 2523840
[(2S)-1-oxo-1-(propylamino)propan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate
CID 8851137
[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 4-[[(2R)-butan-2-yl]sulfamoyl]benzoate
CID 8954860
[1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-chloroquinoline-6-carboxylate
CID 55730301
2-O-[1-(3-fluoroanilino)-1-oxopropan-2-yl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505644
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744178

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate?
The IUPAC name of [(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate (CID 8851072) is [(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate.
What is the SMILES notation for [(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate?
The canonical SMILES for [(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate is C[C@H](OC(=O)c1ccc(C2SCCS2)cc1)C(=O)Nc1cccc(F)c1.
What is the InChIKey of [(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate?
The InChIKey is WAKRGKPYIYMQRB-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H18FNO3S2/c1-12(17(22)21-16-4-2-3-15(20)11-16)24-18(23)13-5-7-14(8-6-13)19-25-9-10-26-19/h2-8,11-12,19H,9-10H2,1H3,(H,21,22)/t12-/m0/s1.
What are the key properties of [(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate?
[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate has a molecular weight of 391.49 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate is sourced from PubChem (CID 8851072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).