ethyl 2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate

C22H19N3O5S — CID 3508105

IUPACethyl 2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1ccc(N3C(=O)CCC3=O)cc1)n2C
InChIInChI=1S/C22H19N3O5S/c1-3-30-21(29)14-6-9-16-17(12-14)31-22(24(16)2)23-20(28)13-4-7-15(8-5-13)25-18(26)10-11-19(25)27/h4-9,12H,3,10-11H2,1-2H3/b23-22-
InChIKeyNQWNWBIVNSVEQR-FCQUAONHSA-N
MW437.48 g/mol
LogP2.81
Rot. Bonds4

About ethyl 2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate

ethyl 2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate (PubChem CID 3508105) has the molecular formula C22H19N3O5S and a molecular weight of 437.48 g/mol. Its IUPAC name is ethyl 2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate
PubChem CID3508105
Molecular FormulaC22H19N3O5S
Molecular Weight437.48 g/mol
Exact Mass437.10
IUPAC Nameethyl 2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1ccc(N3C(=O)CCC3=O)cc1)n2C
InChIInChI=1S/C22H19N3O5S/c1-3-30-21(29)14-6-9-16-17(12-14)31-22(24(16)2)23-20(28)13-4-7-15(8-5-13)25-18(26)10-11-19(25)27/h4-9,12H,3,10-11H2,1-2H3/b23-22-
InChIKeyNQWNWBIVNSVEQR-FCQUAONHSA-N
XLogP2.81
TPSA98.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate with MolForge

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Related Compounds

N-(6-butyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-(2,5-dioxopyrrolidin-1-yl)benzamide
CID 40694477
ethyl 3-methyl-2-(naphthalene-2-carbonylimino)-1,3-benzothiazole-6-carboxylate
CID 3595597
ethyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylimino)-3-methyl-1,3-benzothiazole-6-carboxylate
CID 4299732
ethyl 2-(1,3-benzodioxole-5-carbonylimino)-3-methyl-1,3-benzothiazole-6-carboxylate
CID 40959673
ethyl 3-methyl-2-(4-morpholin-4-ylsulfonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 2152619
ethyl 2-[10-[(6-ethoxycarbonyl-3-methyl-1,3-benzothiazol-2-ylidene)amino]-10-oxodecanoyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate
CID 4184469
ethyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylimino)-3-methyl-1,3-benzothiazole-6-carboxylate
CID 2104949
ethyl 2-[2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 41092290
ethyl 3-methyl-2-(2-methylsulfanylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 40694898
ethyl 3-methyl-2-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzoyl]imino-1,3-benzothiazole-6-carboxylate
CID 41049646
ethyl 3-ethyl-2-(4-fluorobenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 4188249
4-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40508445

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate (CID 3508105) is ethyl 2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1ccc(N3C(=O)CCC3=O)cc1)n2C.
What is the InChIKey of ethyl 2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate?
The InChIKey is NQWNWBIVNSVEQR-FCQUAONHSA-N. The full InChI is InChI=1S/C22H19N3O5S/c1-3-30-21(29)14-6-9-16-17(12-14)31-22(24(16)2)23-20(28)13-4-7-15(8-5-13)25-18(26)10-11-19(25)27/h4-9,12H,3,10-11H2,1-2H3/b23-22-.
What are the key properties of ethyl 2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate?
ethyl 2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate has a molecular weight of 437.48 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 3508105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).