[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate

C23H28N4O5S — CID 135555678

IUPAC[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
SMILESCCN(c1ccc(NC(=O)COC(=O)C(C)/N=C2\NS(=O)(=O)c3ccccc32)cc1)C(C)C
InChIInChI=1S/C23H28N4O5S/c1-5-27(15(2)3)18-12-10-17(11-13-18)25-21(28)14-32-23(29)16(4)24-22-19-8-6-7-9-20(19)33(30,31)26-22/h6-13,15-16H,5,14H2,1-4H3,(H,24,26)(H,25,28)
InChIKeyFCKWKCSKJHGKTJ-UHFFFAOYSA-N
MW472.57 g/mol
LogP2.53
Rot. Bonds8

About [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate

[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate (PubChem CID 135555678) has the molecular formula C23H28N4O5S and a molecular weight of 472.57 g/mol. Its IUPAC name is [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate.

Molecular Properties

Compound Name[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
PubChem CID135555678
Molecular FormulaC23H28N4O5S
Molecular Weight472.57 g/mol
Exact Mass472.18
IUPAC Name[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
SMILESCCN(c1ccc(NC(=O)COC(=O)C(C)/N=C2\NS(=O)(=O)c3ccccc32)cc1)C(C)C
InChIInChI=1S/C23H28N4O5S/c1-5-27(15(2)3)18-12-10-17(11-13-18)25-21(28)14-32-23(29)16(4)24-22-19-8-6-7-9-20(19)33(30,31)26-22/h6-13,15-16H,5,14H2,1-4H3,(H,24,26)(H,25,28)
InChIKeyFCKWKCSKJHGKTJ-UHFFFAOYSA-N
XLogP2.53
TPSA117.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
The IUPAC name of [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate (CID 135555678) is [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate.
What is the SMILES notation for [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
The canonical SMILES for [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate is CCN(c1ccc(NC(=O)COC(=O)C(C)/N=C2\NS(=O)(=O)c3ccccc32)cc1)C(C)C.
What is the InChIKey of [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
The InChIKey is FCKWKCSKJHGKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O5S/c1-5-27(15(2)3)18-12-10-17(11-13-18)25-21(28)14-32-23(29)16(4)24-22-19-8-6-7-9-20(19)33(30,31)26-22/h6-13,15-16H,5,14H2,1-4H3,(H,24,26)(H,25,28).
What are the key properties of [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate has a molecular weight of 472.57 g/mol, XLogP of 2.53, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate is sourced from PubChem (CID 135555678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).