butyl 4-[[2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]oxyacetyl]amino]benzoate

C22H23N3O7S — CID 135925566

IUPACbutyl 4-[[2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]oxyacetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)COC(=O)C/N=C2\NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C22H23N3O7S/c1-2-3-12-31-22(28)15-8-10-16(11-9-15)24-19(26)14-32-20(27)13-23-21-17-6-4-5-7-18(17)33(29,30)25-21/h4-11H,2-3,12-14H2,1H3,(H,23,25)(H,24,26)
InChIKeyDRAHCVKBPQIAAQ-UHFFFAOYSA-N
MW473.51 g/mol
LogP1.86
Rot. Bonds9

About butyl 4-[[2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]oxyacetyl]amino]benzoate

butyl 4-[[2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]oxyacetyl]amino]benzoate (PubChem CID 135925566) has the molecular formula C22H23N3O7S and a molecular weight of 473.51 g/mol. Its IUPAC name is butyl 4-[[2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]oxyacetyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]oxyacetyl]amino]benzoate
PubChem CID135925566
Molecular FormulaC22H23N3O7S
Molecular Weight473.51 g/mol
Exact Mass473.13
IUPAC Namebutyl 4-[[2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]oxyacetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)COC(=O)C/N=C2\NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C22H23N3O7S/c1-2-3-12-31-22(28)15-8-10-16(11-9-15)24-19(26)14-32-20(27)13-23-21-17-6-4-5-7-18(17)33(29,30)25-21/h4-11H,2-3,12-14H2,1H3,(H,23,25)(H,24,26)
InChIKeyDRAHCVKBPQIAAQ-UHFFFAOYSA-N
XLogP1.86
TPSA140.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.51
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze butyl 4-[[2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]oxyacetyl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

propyl 4-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoylamino]benzoate
CID 135995519
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 4-methylbenzoate
CID 143285462
[2-(4-tert-butylanilino)-2-oxoethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135889385
butyl 4-[[2-(2-naphthalen-1-ylacetyl)oxyacetyl]amino]benzoate
CID 7867111
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135925569
butyl 4-[[2-[2-(1-adamantyl)acetyl]oxyacetyl]amino]benzoate
CID 7695320
butyl 4-[(2-methoxyacetyl)amino]benzoate
CID 19178350
butyl 4-[[2-(2-thiophen-2-ylacetyl)oxyacetyl]amino]benzoate
CID 7798928
[2-(furan-2-carbonylamino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135903594
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135756843
butyl 4-[[2-[[amino(phenyl)methylidene]amino]oxyacetyl]amino]benzoate
CID 74267716
[2-(4-butoxycarbonylanilino)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate
CID 38908720

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]oxyacetyl]amino]benzoate?
The IUPAC name of butyl 4-[[2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]oxyacetyl]amino]benzoate (CID 135925566) is butyl 4-[[2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]oxyacetyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]oxyacetyl]amino]benzoate?
The canonical SMILES for butyl 4-[[2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]oxyacetyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)COC(=O)C/N=C2\NS(=O)(=O)c3ccccc32)cc1.
What is the InChIKey of butyl 4-[[2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]oxyacetyl]amino]benzoate?
The InChIKey is DRAHCVKBPQIAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O7S/c1-2-3-12-31-22(28)15-8-10-16(11-9-15)24-19(26)14-32-20(27)13-23-21-17-6-4-5-7-18(17)33(29,30)25-21/h4-11H,2-3,12-14H2,1H3,(H,23,25)(H,24,26).
What are the key properties of butyl 4-[[2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]oxyacetyl]amino]benzoate?
butyl 4-[[2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]oxyacetyl]amino]benzoate has a molecular weight of 473.51 g/mol, XLogP of 1.86, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]oxyacetyl]amino]benzoate is sourced from PubChem (CID 135925566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).