[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate

C18H16FN3O5S — CID 135766445

IUPAC[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
SMILESC[C@H](OC(=O)C/N=C1\NS(=O)(=O)c2ccccc21)C(=O)Nc1ccccc1F
InChIInChI=1S/C18H16FN3O5S/c1-11(18(24)21-14-8-4-3-7-13(14)19)27-16(23)10-20-17-12-6-2-5-9-15(12)28(25,26)22-17/h2-9,11H,10H2,1H3,(H,20,22)(H,21,24)/t11-/m0/s1
InChIKeyVMTQRYQLTDLPKR-NSHDSACASA-N
MW405.41 g/mol
LogP1.43
Rot. Bonds5

About [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate

[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate (PubChem CID 135766445) has the molecular formula C18H16FN3O5S and a molecular weight of 405.41 g/mol. Its IUPAC name is [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate.

Molecular Properties

Compound Name[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
PubChem CID135766445
Molecular FormulaC18H16FN3O5S
Molecular Weight405.41 g/mol
Exact Mass405.08
IUPAC Name[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
SMILESC[C@H](OC(=O)C/N=C1\NS(=O)(=O)c2ccccc21)C(=O)Nc1ccccc1F
InChIInChI=1S/C18H16FN3O5S/c1-11(18(24)21-14-8-4-3-7-13(14)19)27-16(23)10-20-17-12-6-2-5-9-15(12)28(25,26)22-17/h2-9,11H,10H2,1H3,(H,20,22)(H,21,24)/t11-/m0/s1
InChIKeyVMTQRYQLTDLPKR-NSHDSACASA-N
XLogP1.43
TPSA113.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 136920159
[(2S)-1-amino-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135766471
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135766481
[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate
CID 136772410
[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135877917
[1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135886804
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135905546
[(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135766450
[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135766487
[1-(benzylamino)-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135870954
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate
CID 136772361
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-fluorophenyl)hexanamide
CID 137275630

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate?
The IUPAC name of [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate (CID 135766445) is [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate.
What is the SMILES notation for [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate?
The canonical SMILES for [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate is C[C@H](OC(=O)C/N=C1\NS(=O)(=O)c2ccccc21)C(=O)Nc1ccccc1F.
What is the InChIKey of [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate?
The InChIKey is VMTQRYQLTDLPKR-NSHDSACASA-N. The full InChI is InChI=1S/C18H16FN3O5S/c1-11(18(24)21-14-8-4-3-7-13(14)19)27-16(23)10-20-17-12-6-2-5-9-15(12)28(25,26)22-17/h2-9,11H,10H2,1H3,(H,20,22)(H,21,24)/t11-/m0/s1.
What are the key properties of [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate?
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate has a molecular weight of 405.41 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate is sourced from PubChem (CID 135766445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).