[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate

C19H17ClFN3O5S — CID 135870931

IUPAC[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
SMILESCC(OC(=O)CC/N=C1\NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C19H17ClFN3O5S/c1-11(19(26)23-15-7-6-12(21)10-14(15)20)29-17(25)8-9-22-18-13-4-2-3-5-16(13)30(27,28)24-18/h2-7,10-11H,8-9H2,1H3,(H,22,24)(H,23,26)
InChIKeyADDUYMYFRVBIBF-UHFFFAOYSA-N
MW453.88 g/mol
LogP2.48
Rot. Bonds6

About [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate

[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate (PubChem CID 135870931) has the molecular formula C19H17ClFN3O5S and a molecular weight of 453.88 g/mol. Its IUPAC name is [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate.

Molecular Properties

Compound Name[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
PubChem CID135870931
Molecular FormulaC19H17ClFN3O5S
Molecular Weight453.88 g/mol
Exact Mass453.06
IUPAC Name[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
SMILESCC(OC(=O)CC/N=C1\NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C19H17ClFN3O5S/c1-11(19(26)23-15-7-6-12(21)10-14(15)20)29-17(25)8-9-22-18-13-4-2-3-5-16(13)30(27,28)24-18/h2-7,10-11H,8-9H2,1H3,(H,22,24)(H,23,26)
InChIKeyADDUYMYFRVBIBF-UHFFFAOYSA-N
XLogP2.48
TPSA113.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.88
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
The IUPAC name of [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate (CID 135870931) is [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate.
What is the SMILES notation for [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
The canonical SMILES for [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate is CC(OC(=O)CC/N=C1\NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc(F)cc1Cl.
What is the InChIKey of [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
The InChIKey is ADDUYMYFRVBIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFN3O5S/c1-11(19(26)23-15-7-6-12(21)10-14(15)20)29-17(25)8-9-22-18-13-4-2-3-5-16(13)30(27,28)24-18/h2-7,10-11H,8-9H2,1H3,(H,22,24)(H,23,26).
What are the key properties of [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate has a molecular weight of 453.88 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate is sourced from PubChem (CID 135870931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).