[(2S)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate

C20H18F2N2O5S — CID 135935193

IUPAC[(2S)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate
SMILESC[C@H](OC(=O)CCC/N=C1\NS(=O)(=O)c2ccccc21)C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C20H18F2N2O5S/c1-12(19(26)13-8-9-15(21)16(22)11-13)29-18(25)7-4-10-23-20-14-5-2-3-6-17(14)30(27,28)24-20/h2-3,5-6,8-9,11-12H,4,7,10H2,1H3,(H,23,24)/t12-/m0/s1
InChIKeyDAZHYGAKCBPJCQ-LBPRGKRZSA-N
MW436.44 g/mol
LogP2.60
Rot. Bonds7

About [(2S)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate

[(2S)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate (PubChem CID 135935193) has the molecular formula C20H18F2N2O5S and a molecular weight of 436.44 g/mol. Its IUPAC name is [(2S)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate.

Molecular Properties

Compound Name[(2S)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate
PubChem CID135935193
Molecular FormulaC20H18F2N2O5S
Molecular Weight436.44 g/mol
Exact Mass436.09
IUPAC Name[(2S)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate
SMILESC[C@H](OC(=O)CCC/N=C1\NS(=O)(=O)c2ccccc21)C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C20H18F2N2O5S/c1-12(19(26)13-8-9-15(21)16(22)11-13)29-18(25)7-4-10-23-20-14-5-2-3-6-17(14)30(27,28)24-20/h2-3,5-6,8-9,11-12H,4,7,10H2,1H3,(H,23,24)/t12-/m0/s1
InChIKeyDAZHYGAKCBPJCQ-LBPRGKRZSA-N
XLogP2.60
TPSA101.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(1-oxo-1-phenylpropan-2-yl) 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135886742
[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate
CID 136772410
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate
CID 136772361
[1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135886804
[(2S)-1-amino-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135714229
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 136920159
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 136701382
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135905546
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate
CID 136772374
N-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135900632
[1-(benzylamino)-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135870954
(4-fluorophenyl)methyl 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate
CID 135925649

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate?
The IUPAC name of [(2S)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate (CID 135935193) is [(2S)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate.
What is the SMILES notation for [(2S)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate?
The canonical SMILES for [(2S)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate is C[C@H](OC(=O)CCC/N=C1\NS(=O)(=O)c2ccccc21)C(=O)c1ccc(F)c(F)c1.
What is the InChIKey of [(2S)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate?
The InChIKey is DAZHYGAKCBPJCQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H18F2N2O5S/c1-12(19(26)13-8-9-15(21)16(22)11-13)29-18(25)7-4-10-23-20-14-5-2-3-6-17(14)30(27,28)24-20/h2-3,5-6,8-9,11-12H,4,7,10H2,1H3,(H,23,24)/t12-/m0/s1.
What are the key properties of [(2S)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate?
[(2S)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate has a molecular weight of 436.44 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate is sourced from PubChem (CID 135935193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).