3-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide

C23H21N3O3S — CID 40694493

IUPAC3-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC=CCn1/c(=N/C(=O)c2cccc(N3C(=O)CCC3=O)c2)sc2cc(CC)ccc21
InChIInChI=1S/C23H21N3O3S/c1-3-12-25-18-9-8-15(4-2)13-19(18)30-23(25)24-22(29)16-6-5-7-17(14-16)26-20(27)10-11-21(26)28/h3,5-9,13-14H,1,4,10-12H2,2H3/b24-23-
InChIKeyFCJJFWCHQDNLGM-VHXPQNKSSA-N
MW419.51 g/mol
LogP3.85
Rot. Bonds5

About 3-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide

3-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 40694493) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name3-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID40694493
Molecular FormulaC23H21N3O3S
Molecular Weight419.51 g/mol
Exact Mass419.13
IUPAC Name3-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC=CCn1/c(=N/C(=O)c2cccc(N3C(=O)CCC3=O)c2)sc2cc(CC)ccc21
InChIInChI=1S/C23H21N3O3S/c1-3-12-25-18-9-8-15(4-2)13-19(18)30-23(25)24-22(29)16-6-5-7-17(14-16)26-20(27)10-11-21(26)28/h3,5-9,13-14H,1,4,10-12H2,2H3/b24-23-
InChIKeyFCJJFWCHQDNLGM-VHXPQNKSSA-N
XLogP3.85
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-6-ethyl-1,3-benzothiazol-3-yl]acetate
CID 40996802
4-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40508445
N-(5,6-dimethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-3-(2,5-dioxopyrrolidin-1-yl)benzamide
CID 41134363
N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methylbenzamide
CID 3657348
N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methylbenzamide
CID 5081588
N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methylbenzamide
CID 41016387
N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)naphthalene-2-carboxamide
CID 5054088
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(6-ethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43978278
methyl 2-(3-ethylsulfonylbenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 41005097
ethyl 2-[2-[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 41092444
ethyl 4-[4-[(6-ethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 43978283
N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-3-methylbenzamide
CID 40996459

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 3-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide (CID 40694493) is 3-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 3-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 3-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide is C=CCn1/c(=N/C(=O)c2cccc(N3C(=O)CCC3=O)c2)sc2cc(CC)ccc21.
What is the InChIKey of 3-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is FCJJFWCHQDNLGM-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H21N3O3S/c1-3-12-25-18-9-8-15(4-2)13-19(18)30-23(25)24-22(29)16-6-5-7-17(14-16)26-20(27)10-11-21(26)28/h3,5-9,13-14H,1,4,10-12H2,2H3/b24-23-.
What are the key properties of 3-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?
3-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 419.51 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 40694493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).