4-ethynyl-1-(6-nitro-1,3-benzothiazol-2-yl)pyrrolidin-2-one

C13H9N3O3S — CID 168503010

IUPAC4-ethynyl-1-(6-nitro-1,3-benzothiazol-2-yl)pyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2nc3ccc([N+](=O)[O-])cc3s2)C1
InChIInChI=1S/C13H9N3O3S/c1-2-8-5-12(17)15(7-8)13-14-10-4-3-9(16(18)19)6-11(10)20-13/h1,3-4,6,8H,5,7H2
InChIKeyPDAFIYTYUWOFBJ-UHFFFAOYSA-N
MW287.30 g/mol
LogP2.19
Rot. Bonds2

About 4-ethynyl-1-(6-nitro-1,3-benzothiazol-2-yl)pyrrolidin-2-one

4-ethynyl-1-(6-nitro-1,3-benzothiazol-2-yl)pyrrolidin-2-one (PubChem CID 168503010) has the molecular formula C13H9N3O3S and a molecular weight of 287.30 g/mol. Its IUPAC name is 4-ethynyl-1-(6-nitro-1,3-benzothiazol-2-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-ethynyl-1-(6-nitro-1,3-benzothiazol-2-yl)pyrrolidin-2-one
PubChem CID168503010
Molecular FormulaC13H9N3O3S
Molecular Weight287.30 g/mol
Exact Mass287.04
IUPAC Name4-ethynyl-1-(6-nitro-1,3-benzothiazol-2-yl)pyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2nc3ccc([N+](=O)[O-])cc3s2)C1
InChIInChI=1S/C13H9N3O3S/c1-2-8-5-12(17)15(7-8)13-14-10-4-3-9(16(18)19)6-11(10)20-13/h1,3-4,6,8H,5,7H2
InChIKeyPDAFIYTYUWOFBJ-UHFFFAOYSA-N
XLogP2.19
TPSA76.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-ethynyl-1-(2-methoxy-4-nitrophenyl)pyrrolidin-2-one
CID 168500823
(4-nitrophenyl)methyl 1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate
CID 2983175
1-(4-chloro-1,3-benzothiazol-2-yl)-4-ethynylpyrrolidin-2-one
CID 168502569
2-(1,5,3-dithiazocan-3-yl)-6-nitro-1,3-benzothiazole
CID 125483623
1-(6-hydroxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 168692377
[1-(6-nitro-1,3-benzothiazol-2-yl)piperidin-4-yl]methanol
CID 97290130
(3R)-1-tert-butyl-N-(6-nitro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 9352493
4-(bromomethyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidin-2-one
CID 168504449
4-(aminomethyl)-1-(6-bromo-1,3-benzothiazol-2-yl)pyrrolidin-2-one
CID 168661404
CID 166555407
CID 166555407
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-6-nitro-1,3-benzothiazole
CID 56553482
1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-4-ethynylpyrrolidin-2-one
CID 168502966

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-1-(6-nitro-1,3-benzothiazol-2-yl)pyrrolidin-2-one?
The IUPAC name of 4-ethynyl-1-(6-nitro-1,3-benzothiazol-2-yl)pyrrolidin-2-one (CID 168503010) is 4-ethynyl-1-(6-nitro-1,3-benzothiazol-2-yl)pyrrolidin-2-one.
What is the SMILES notation for 4-ethynyl-1-(6-nitro-1,3-benzothiazol-2-yl)pyrrolidin-2-one?
The canonical SMILES for 4-ethynyl-1-(6-nitro-1,3-benzothiazol-2-yl)pyrrolidin-2-one is C#CC1CC(=O)N(c2nc3ccc([N+](=O)[O-])cc3s2)C1.
What is the InChIKey of 4-ethynyl-1-(6-nitro-1,3-benzothiazol-2-yl)pyrrolidin-2-one?
The InChIKey is PDAFIYTYUWOFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O3S/c1-2-8-5-12(17)15(7-8)13-14-10-4-3-9(16(18)19)6-11(10)20-13/h1,3-4,6,8H,5,7H2.
What are the key properties of 4-ethynyl-1-(6-nitro-1,3-benzothiazol-2-yl)pyrrolidin-2-one?
4-ethynyl-1-(6-nitro-1,3-benzothiazol-2-yl)pyrrolidin-2-one has a molecular weight of 287.30 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-1-(6-nitro-1,3-benzothiazol-2-yl)pyrrolidin-2-one is sourced from PubChem (CID 168503010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).