2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonyl-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide

C18H21N3O4S2 — CID 3713899

IUPAC2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonyl-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
SMILESC=CCn1/c(=N/C(=O)CS(=O)(=O)CC(=O)N2CCCC2)sc2ccccc21
InChIInChI=1S/C18H21N3O4S2/c1-2-9-21-14-7-3-4-8-15(14)26-18(21)19-16(22)12-27(24,25)13-17(23)20-10-5-6-11-20/h2-4,7-8H,1,5-6,9-13H2/b19-18-
InChIKeyRQQZQKUTPYFWJO-HNENSFHCSA-N
MW407.52 g/mol
LogP1.35
Rot. Bonds6

About 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonyl-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide

2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonyl-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide (PubChem CID 3713899) has the molecular formula C18H21N3O4S2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonyl-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide.

Molecular Properties

Compound Name2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonyl-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
PubChem CID3713899
Molecular FormulaC18H21N3O4S2
Molecular Weight407.52 g/mol
Exact Mass407.10
IUPAC Name2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonyl-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
SMILESC=CCn1/c(=N/C(=O)CS(=O)(=O)CC(=O)N2CCCC2)sc2ccccc21
InChIInChI=1S/C18H21N3O4S2/c1-2-9-21-14-7-3-4-8-15(14)26-18(21)19-16(22)12-27(24,25)13-17(23)20-10-5-6-11-20/h2-4,7-8H,1,5-6,9-13H2/b19-18-
InChIKeyRQQZQKUTPYFWJO-HNENSFHCSA-N
XLogP1.35
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonyl-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide?
The IUPAC name of 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonyl-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide (CID 3713899) is 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonyl-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide.
What is the SMILES notation for 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonyl-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide?
The canonical SMILES for 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonyl-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide is C=CCn1/c(=N/C(=O)CS(=O)(=O)CC(=O)N2CCCC2)sc2ccccc21.
What is the InChIKey of 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonyl-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide?
The InChIKey is RQQZQKUTPYFWJO-HNENSFHCSA-N. The full InChI is InChI=1S/C18H21N3O4S2/c1-2-9-21-14-7-3-4-8-15(14)26-18(21)19-16(22)12-27(24,25)13-17(23)20-10-5-6-11-20/h2-4,7-8H,1,5-6,9-13H2/b19-18-.
What are the key properties of 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonyl-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide?
2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonyl-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide has a molecular weight of 407.52 g/mol, XLogP of 1.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonyl-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide is sourced from PubChem (CID 3713899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).