4-(2,5-dioxopyrrolidin-1-yl)-N-(3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-ylidene)benzamide

C22H21N3O3S — CID 7152633

IUPAC4-(2,5-dioxopyrrolidin-1-yl)-N-(3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESCCn1/c(=N/C(=O)c2ccc(N3C(=O)CCC3=O)cc2)sc2c(C)cc(C)cc21
InChIInChI=1S/C22H21N3O3S/c1-4-24-17-12-13(2)11-14(3)20(17)29-22(24)23-21(28)15-5-7-16(8-6-15)25-18(26)9-10-19(25)27/h5-8,11-12H,4,9-10H2,1-3H3/b23-22-
InChIKeyWILGYRZLLGJIKI-FCQUAONHSA-N
MW407.50 g/mol
LogP3.73
Rot. Bonds3

About 4-(2,5-dioxopyrrolidin-1-yl)-N-(3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-ylidene)benzamide

4-(2,5-dioxopyrrolidin-1-yl)-N-(3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 7152633) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is 4-(2,5-dioxopyrrolidin-1-yl)-N-(3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name4-(2,5-dioxopyrrolidin-1-yl)-N-(3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID7152633
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC Name4-(2,5-dioxopyrrolidin-1-yl)-N-(3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESCCn1/c(=N/C(=O)c2ccc(N3C(=O)CCC3=O)cc2)sc2c(C)cc(C)cc21
InChIInChI=1S/C22H21N3O3S/c1-4-24-17-12-13(2)11-14(3)20(17)29-22(24)23-21(28)15-5-7-16(8-6-15)25-18(26)9-10-19(25)27/h5-8,11-12H,4,9-10H2,1-3H3/b23-22-
InChIKeyWILGYRZLLGJIKI-FCQUAONHSA-N
XLogP3.73
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 5078156
4-cyano-N-(5,7-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41136763
N-(3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-ylidene)-3-methoxybenzamide
CID 40885171
2-(2,4-dimethylphenyl)-N-(3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-ylidene)acetamide
CID 42524680
4-(2,5-dioxopyrrolidin-1-yl)-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43984994
4-chloro-N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 41125930
ethyl 2-[2-(4-ethoxybenzoyl)imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 41204296
N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 41125927
4-tert-butyl-N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43946382
ethyl 2-[5,7-dimethyl-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40952211
ethyl 2-[2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate
CID 41204039
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 4-(2,5-dioxopyrrolidin-1-yl)-N-(3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 4-(2,5-dioxopyrrolidin-1-yl)-N-(3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-ylidene)benzamide (CID 7152633) is 4-(2,5-dioxopyrrolidin-1-yl)-N-(3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 4-(2,5-dioxopyrrolidin-1-yl)-N-(3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 4-(2,5-dioxopyrrolidin-1-yl)-N-(3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-ylidene)benzamide is CCn1/c(=N/C(=O)c2ccc(N3C(=O)CCC3=O)cc2)sc2c(C)cc(C)cc21.
What is the InChIKey of 4-(2,5-dioxopyrrolidin-1-yl)-N-(3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is WILGYRZLLGJIKI-FCQUAONHSA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-4-24-17-12-13(2)11-14(3)20(17)29-22(24)23-21(28)15-5-7-16(8-6-15)25-18(26)9-10-19(25)27/h5-8,11-12H,4,9-10H2,1-3H3/b23-22-.
What are the key properties of 4-(2,5-dioxopyrrolidin-1-yl)-N-(3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-ylidene)benzamide?
4-(2,5-dioxopyrrolidin-1-yl)-N-(3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 407.50 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dioxopyrrolidin-1-yl)-N-(3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 7152633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).