2-(2,5-dioxopyrrolidin-1-yl)-N-(4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide

C17H15N3O3S — CID 5310430

IUPAC2-(2,5-dioxopyrrolidin-1-yl)-N-(4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
SMILESC#CCn1/c(=N/C(=O)CN2C(=O)CCC2=O)sc2cccc(C)c21
InChIInChI=1S/C17H15N3O3S/c1-3-9-19-16-11(2)5-4-6-12(16)24-17(19)18-13(21)10-20-14(22)7-8-15(20)23/h1,4-6H,7-10H2,2H3/b18-17-
InChIKeyARJLQJIOFWEUNY-ZCXUNETKSA-N
MW341.39 g/mol
LogP1.22
Rot. Bonds3

About 2-(2,5-dioxopyrrolidin-1-yl)-N-(4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide

2-(2,5-dioxopyrrolidin-1-yl)-N-(4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide (PubChem CID 5310430) has the molecular formula C17H15N3O3S and a molecular weight of 341.39 g/mol. Its IUPAC name is 2-(2,5-dioxopyrrolidin-1-yl)-N-(4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide.

Molecular Properties

Compound Name2-(2,5-dioxopyrrolidin-1-yl)-N-(4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
PubChem CID5310430
Molecular FormulaC17H15N3O3S
Molecular Weight341.39 g/mol
Exact Mass341.08
IUPAC Name2-(2,5-dioxopyrrolidin-1-yl)-N-(4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
SMILESC#CCn1/c(=N/C(=O)CN2C(=O)CCC2=O)sc2cccc(C)c21
InChIInChI=1S/C17H15N3O3S/c1-3-9-19-16-11(2)5-4-6-12(16)24-17(19)18-13(21)10-20-14(22)7-8-15(20)23/h1,4-6H,7-10H2,2H3/b18-17-
InChIKeyARJLQJIOFWEUNY-ZCXUNETKSA-N
XLogP1.22
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dioxopyrrolidin-1-yl)-N-(4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide?
The IUPAC name of 2-(2,5-dioxopyrrolidin-1-yl)-N-(4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide (CID 5310430) is 2-(2,5-dioxopyrrolidin-1-yl)-N-(4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide.
What is the SMILES notation for 2-(2,5-dioxopyrrolidin-1-yl)-N-(4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide?
The canonical SMILES for 2-(2,5-dioxopyrrolidin-1-yl)-N-(4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide is C#CCn1/c(=N/C(=O)CN2C(=O)CCC2=O)sc2cccc(C)c21.
What is the InChIKey of 2-(2,5-dioxopyrrolidin-1-yl)-N-(4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide?
The InChIKey is ARJLQJIOFWEUNY-ZCXUNETKSA-N. The full InChI is InChI=1S/C17H15N3O3S/c1-3-9-19-16-11(2)5-4-6-12(16)24-17(19)18-13(21)10-20-14(22)7-8-15(20)23/h1,4-6H,7-10H2,2H3/b18-17-.
What are the key properties of 2-(2,5-dioxopyrrolidin-1-yl)-N-(4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide?
2-(2,5-dioxopyrrolidin-1-yl)-N-(4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide has a molecular weight of 341.39 g/mol, XLogP of 1.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dioxopyrrolidin-1-yl)-N-(4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide is sourced from PubChem (CID 5310430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).