ethyl 2-[2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate

C26H21N3O5S — CID 41204039

IUPACethyl 2-[2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccc(N3C(=O)CCC3=O)cc2)sc2c3ccccc3ccc21
InChIInChI=1S/C26H21N3O5S/c1-2-34-23(32)15-28-20-12-9-16-5-3-4-6-19(16)24(20)35-26(28)27-25(33)17-7-10-18(11-8-17)29-21(30)13-14-22(29)31/h3-12H,2,13-15H2,1H3/b27-26-
InChIKeyADJZKIWDTVAUSP-RQZHXJHFSA-N
MW487.54 g/mol
LogP3.81
Rot. Bonds5

About ethyl 2-[2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate

ethyl 2-[2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate (PubChem CID 41204039) has the molecular formula C26H21N3O5S and a molecular weight of 487.54 g/mol. Its IUPAC name is ethyl 2-[2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate
PubChem CID41204039
Molecular FormulaC26H21N3O5S
Molecular Weight487.54 g/mol
Exact Mass487.12
IUPAC Nameethyl 2-[2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccc(N3C(=O)CCC3=O)cc2)sc2c3ccccc3ccc21
InChIInChI=1S/C26H21N3O5S/c1-2-34-23(32)15-28-20-12-9-16-5-3-4-6-19(16)24(20)35-26(28)27-25(33)17-7-10-18(11-8-17)29-21(30)13-14-22(29)31/h3-12H,2,13-15H2,1H3/b27-26-
InChIKeyADJZKIWDTVAUSP-RQZHXJHFSA-N
XLogP3.81
TPSA98.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.54
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate with MolForge

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Related Compounds

ethyl 2-[2-(3-chlorobenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate
CID 41203653
ethyl 2-[2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 41092290
ethyl 2-[2-[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate
CID 43941705
methyl 2-[2-[4-[4-[[3-(2-methoxy-2-oxoethyl)benzo[g][1,3]benzothiazol-2-ylidene]carbamoyl]phenoxy]benzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate
CID 43942350
ethyl 2-[2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-4-methyl-1,3-benzothiazol-3-yl]acetate
CID 41204036
ethyl 2-[2-(5-bromothiophene-2-carbonyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate
CID 43941515
ethyl 2-[2-(2-methoxybenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate
CID 42387750
ethyl 2-[2-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate
CID 43941586
ethyl 2-[2-(1,3-benzothiazole-6-carbonylimino)benzo[g][1,3]benzothiazol-3-yl]acetate
CID 41204455
ethyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate
CID 43941823
methyl 2-[2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 3682903
ethyl 2-[2-(2-phenoxybenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate
CID 43941889

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate (CID 41204039) is ethyl 2-[2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2ccc(N3C(=O)CCC3=O)cc2)sc2c3ccccc3ccc21.
What is the InChIKey of ethyl 2-[2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate?
The InChIKey is ADJZKIWDTVAUSP-RQZHXJHFSA-N. The full InChI is InChI=1S/C26H21N3O5S/c1-2-34-23(32)15-28-20-12-9-16-5-3-4-6-19(16)24(20)35-26(28)27-25(33)17-7-10-18(11-8-17)29-21(30)13-14-22(29)31/h3-12H,2,13-15H2,1H3/b27-26-.
What are the key properties of ethyl 2-[2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate?
ethyl 2-[2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate has a molecular weight of 487.54 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate is sourced from PubChem (CID 41204039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).