ethyl 2-[2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate

C24H23N3O7S — CID 41092290

IUPACethyl 2-[2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccc(N3C(=O)CCC3=O)cc2)sc2cc(OC)c(OC)cc21
InChIInChI=1S/C24H23N3O7S/c1-4-34-22(30)13-26-16-11-17(32-2)18(33-3)12-19(16)35-24(26)25-23(31)14-5-7-15(8-6-14)27-20(28)9-10-21(27)29/h5-8,11-12H,4,9-10,13H2,1-3H3/b25-24-
InChIKeyUOOZOSHFIHWMBF-IZHYLOQSSA-N
MW497.53 g/mol
LogP2.68
Rot. Bonds7

About ethyl 2-[2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate

ethyl 2-[2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate (PubChem CID 41092290) has the molecular formula C24H23N3O7S and a molecular weight of 497.53 g/mol. Its IUPAC name is ethyl 2-[2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
PubChem CID41092290
Molecular FormulaC24H23N3O7S
Molecular Weight497.53 g/mol
Exact Mass497.13
IUPAC Nameethyl 2-[2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccc(N3C(=O)CCC3=O)cc2)sc2cc(OC)c(OC)cc21
InChIInChI=1S/C24H23N3O7S/c1-4-34-22(30)13-26-16-11-17(32-2)18(33-3)12-19(16)35-24(26)25-23(31)14-5-7-15(8-6-14)27-20(28)9-10-21(27)29/h5-8,11-12H,4,9-10,13H2,1-3H3/b25-24-
InChIKeyUOOZOSHFIHWMBF-IZHYLOQSSA-N
XLogP2.68
TPSA116.50 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.53
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 41092444
ethyl 2-[2-(4-bromobenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 41007564
ethyl 2-[2-(4-benzoylbenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 41092091
ethyl 2-[5,6-dimethoxy-2-[4-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43979522
ethyl 2-[2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-4-methyl-1,3-benzothiazol-3-yl]acetate
CID 41204036
ethyl 2-[2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate
CID 4126300
ethyl 2-[5-chloro-2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-4-methyl-1,3-benzothiazol-3-yl]acetate
CID 41204031
ethyl 2-[5,6-dimethoxy-2-[4-[methyl(propan-2-yl)sulfamoyl]benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 121055474
methyl 2-[2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 3682903
ethyl 2-[2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate
CID 41204039
ethyl 2-[2-[4-(dibutylsulfamoyl)benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 43979372
methyl 2-[[3-(2-ethoxy-2-oxoethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate
CID 43979558

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate (CID 41092290) is ethyl 2-[2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2ccc(N3C(=O)CCC3=O)cc2)sc2cc(OC)c(OC)cc21.
What is the InChIKey of ethyl 2-[2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate?
The InChIKey is UOOZOSHFIHWMBF-IZHYLOQSSA-N. The full InChI is InChI=1S/C24H23N3O7S/c1-4-34-22(30)13-26-16-11-17(32-2)18(33-3)12-19(16)35-24(26)25-23(31)14-5-7-15(8-6-14)27-20(28)9-10-21(27)29/h5-8,11-12H,4,9-10,13H2,1-3H3/b25-24-.
What are the key properties of ethyl 2-[2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate has a molecular weight of 497.53 g/mol, XLogP of 2.68, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 41092290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).