[2-(3,5-dimethylanilino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate

C19H19N3O5S — CID 135465224

IUPAC[2-(3,5-dimethylanilino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
SMILESCc1cc(C)cc(NC(=O)COC(=O)C/N=C2\NS(=O)(=O)c3ccccc32)c1
InChIInChI=1S/C19H19N3O5S/c1-12-7-13(2)9-14(8-12)21-17(23)11-27-18(24)10-20-19-15-5-3-4-6-16(15)28(25,26)22-19/h3-9H,10-11H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyMTSCGHRQNNLDID-UHFFFAOYSA-N
MW401.44 g/mol
LogP1.52
Rot. Bonds5

About [2-(3,5-dimethylanilino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate

[2-(3,5-dimethylanilino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate (PubChem CID 135465224) has the molecular formula C19H19N3O5S and a molecular weight of 401.44 g/mol. Its IUPAC name is [2-(3,5-dimethylanilino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate.

Molecular Properties

Compound Name[2-(3,5-dimethylanilino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
PubChem CID135465224
Molecular FormulaC19H19N3O5S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC Name[2-(3,5-dimethylanilino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
SMILESCc1cc(C)cc(NC(=O)COC(=O)C/N=C2\NS(=O)(=O)c3ccccc32)c1
InChIInChI=1S/C19H19N3O5S/c1-12-7-13(2)9-14(8-12)21-17(23)11-27-18(24)10-20-19-15-5-3-4-6-16(15)28(25,26)22-19/h3-9H,10-11H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyMTSCGHRQNNLDID-UHFFFAOYSA-N
XLogP1.52
TPSA113.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 51.52
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 [2-(3,5-dimethylanilino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate?
The IUPAC name of [2-(3,5-dimethylanilino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate (CID 135465224) is [2-(3,5-dimethylanilino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate.
What is the SMILES notation for [2-(3,5-dimethylanilino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate?
The canonical SMILES for [2-(3,5-dimethylanilino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate is Cc1cc(C)cc(NC(=O)COC(=O)C/N=C2\NS(=O)(=O)c3ccccc32)c1.
What is the InChIKey of [2-(3,5-dimethylanilino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate?
The InChIKey is MTSCGHRQNNLDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5S/c1-12-7-13(2)9-14(8-12)21-17(23)11-27-18(24)10-20-19-15-5-3-4-6-16(15)28(25,26)22-19/h3-9H,10-11H2,1-2H3,(H,20,22)(H,21,23).
What are the key properties of [2-(3,5-dimethylanilino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate?
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate has a molecular weight of 401.44 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethylanilino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate is sourced from PubChem (CID 135465224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).