(4E)-4-(3H-1,3-benzothiazol-2-ylidene)-5-imino-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrolidin-2-one

C20H26N4OS — CID 137273877

IUPAC(4E)-4-(3H-1,3-benzothiazol-2-ylidene)-5-imino-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrolidin-2-one
SMILES[H]/N=C1C(=C2\Nc3ccccc3S2)/CC(=O)N/1C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C20H26N4OS/c1-19(2)10-12(11-20(3,4)23-19)24-16(25)9-13(17(24)21)18-22-14-7-5-6-8-15(14)26-18/h5-8,12,21-23H,9-11H2,1-4H3/b18-13+,21-17-
InChIKeyQNCYLEJVGQFEGB-KQPZIIFQSA-N
MW370.52 g/mol
LogP3.93
Rot. Bonds1

About (4E)-4-(3H-1,3-benzothiazol-2-ylidene)-5-imino-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrolidin-2-one

(4E)-4-(3H-1,3-benzothiazol-2-ylidene)-5-imino-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrolidin-2-one (PubChem CID 137273877) has the molecular formula C20H26N4OS and a molecular weight of 370.52 g/mol. Its IUPAC name is (4E)-4-(3H-1,3-benzothiazol-2-ylidene)-5-imino-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4E)-4-(3H-1,3-benzothiazol-2-ylidene)-5-imino-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrolidin-2-one
PubChem CID137273877
Molecular FormulaC20H26N4OS
Molecular Weight370.52 g/mol
Exact Mass370.18
IUPAC Name(4E)-4-(3H-1,3-benzothiazol-2-ylidene)-5-imino-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrolidin-2-one
SMILES[H]/N=C1C(=C2\Nc3ccccc3S2)/CC(=O)N/1C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C20H26N4OS/c1-19(2)10-12(11-20(3,4)23-19)24-16(25)9-13(17(24)21)18-22-14-7-5-6-8-15(14)26-18/h5-8,12,21-23H,9-11H2,1-4H3/b18-13+,21-17-
InChIKeyQNCYLEJVGQFEGB-KQPZIIFQSA-N
XLogP3.93
TPSA68.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-(3H-1,3-benzothiazol-2-ylidene)-5-imino-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrolidin-2-one?
The IUPAC name of (4E)-4-(3H-1,3-benzothiazol-2-ylidene)-5-imino-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrolidin-2-one (CID 137273877) is (4E)-4-(3H-1,3-benzothiazol-2-ylidene)-5-imino-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrolidin-2-one.
What is the SMILES notation for (4E)-4-(3H-1,3-benzothiazol-2-ylidene)-5-imino-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrolidin-2-one?
The canonical SMILES for (4E)-4-(3H-1,3-benzothiazol-2-ylidene)-5-imino-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrolidin-2-one is [H]/N=C1C(=C2\Nc3ccccc3S2)/CC(=O)N/1C1CC(C)(C)NC(C)(C)C1.
What is the InChIKey of (4E)-4-(3H-1,3-benzothiazol-2-ylidene)-5-imino-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrolidin-2-one?
The InChIKey is QNCYLEJVGQFEGB-KQPZIIFQSA-N. The full InChI is InChI=1S/C20H26N4OS/c1-19(2)10-12(11-20(3,4)23-19)24-16(25)9-13(17(24)21)18-22-14-7-5-6-8-15(14)26-18/h5-8,12,21-23H,9-11H2,1-4H3/b18-13+,21-17-.
What are the key properties of (4E)-4-(3H-1,3-benzothiazol-2-ylidene)-5-imino-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrolidin-2-one?
(4E)-4-(3H-1,3-benzothiazol-2-ylidene)-5-imino-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrolidin-2-one has a molecular weight of 370.52 g/mol, XLogP of 3.93, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(3H-1,3-benzothiazol-2-ylidene)-5-imino-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrolidin-2-one is sourced from PubChem (CID 137273877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).