[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate

C22H23Cl2N3O5S — CID 135401295

IUPAC[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate
SMILESCC(OC(=O)CCCCC/N=C1\NS(=O)(=O)c2ccccc21)C(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C22H23Cl2N3O5S/c1-14(22(29)26-17-12-15(23)11-16(24)13-17)32-20(28)9-3-2-6-10-25-21-18-7-4-5-8-19(18)33(30,31)27-21/h4-5,7-8,11-14H,2-3,6,9-10H2,1H3,(H,25,27)(H,26,29)
InChIKeyMYHCCODYUZNMMB-UHFFFAOYSA-N
MW512.42 g/mol
LogP4.16
Rot. Bonds9

About [1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate

[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate (PubChem CID 135401295) has the molecular formula C22H23Cl2N3O5S and a molecular weight of 512.42 g/mol. Its IUPAC name is [1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate.

Molecular Properties

Compound Name[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate
PubChem CID135401295
Molecular FormulaC22H23Cl2N3O5S
Molecular Weight512.42 g/mol
Exact Mass511.07
IUPAC Name[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate
SMILESCC(OC(=O)CCCCC/N=C1\NS(=O)(=O)c2ccccc21)C(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C22H23Cl2N3O5S/c1-14(22(29)26-17-12-15(23)11-16(24)13-17)32-20(28)9-3-2-6-10-25-21-18-7-4-5-8-19(18)33(30,31)27-21/h4-5,7-8,11-14H,2-3,6,9-10H2,1H3,(H,25,27)(H,26,29)
InChIKeyMYHCCODYUZNMMB-UHFFFAOYSA-N
XLogP4.16
TPSA113.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.42
LogP ≤ 54.16
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of [1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate?
The IUPAC name of [1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate (CID 135401295) is [1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate.
What is the SMILES notation for [1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate?
The canonical SMILES for [1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate is CC(OC(=O)CCCCC/N=C1\NS(=O)(=O)c2ccccc21)C(=O)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of [1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate?
The InChIKey is MYHCCODYUZNMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N3O5S/c1-14(22(29)26-17-12-15(23)11-16(24)13-17)32-20(28)9-3-2-6-10-25-21-18-7-4-5-8-19(18)33(30,31)27-21/h4-5,7-8,11-14H,2-3,6,9-10H2,1H3,(H,25,27)(H,26,29).
What are the key properties of [1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate?
[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate has a molecular weight of 512.42 g/mol, XLogP of 4.16, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate is sourced from PubChem (CID 135401295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).