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

C19H17N3OS — CID 135928617

IUPAC(4E)-4-(3H-1,3-benzothiazol-2-ylidene)-5-imino-1-(2-phenylethyl)pyrrolidin-2-one
SMILES[H]/N=C1C(=C2\Nc3ccccc3S2)/CC(=O)N/1CCc1ccccc1
InChIInChI=1S/C19H17N3OS/c20-18-14(19-21-15-8-4-5-9-16(15)24-19)12-17(23)22(18)11-10-13-6-2-1-3-7-13/h1-9,20-21H,10-12H2/b19-14+,20-18-
InChIKeyRFKSELDYKRSPKI-NUEPIQMRSA-N
MW335.43 g/mol
LogP3.87
Rot. Bonds3

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

(4E)-4-(3H-1,3-benzothiazol-2-ylidene)-5-imino-1-(2-phenylethyl)pyrrolidin-2-one (PubChem CID 135928617) has the molecular formula C19H17N3OS and a molecular weight of 335.43 g/mol. Its IUPAC name is (4E)-4-(3H-1,3-benzothiazol-2-ylidene)-5-imino-1-(2-phenylethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4E)-4-(3H-1,3-benzothiazol-2-ylidene)-5-imino-1-(2-phenylethyl)pyrrolidin-2-one
PubChem CID135928617
Molecular FormulaC19H17N3OS
Molecular Weight335.43 g/mol
Exact Mass335.11
IUPAC Name(4E)-4-(3H-1,3-benzothiazol-2-ylidene)-5-imino-1-(2-phenylethyl)pyrrolidin-2-one
SMILES[H]/N=C1C(=C2\Nc3ccccc3S2)/CC(=O)N/1CCc1ccccc1
InChIInChI=1S/C19H17N3OS/c20-18-14(19-21-15-8-4-5-9-16(15)24-19)12-17(23)22(18)11-10-13-6-2-1-3-7-13/h1-9,20-21H,10-12H2/b19-14+,20-18-
InChIKeyRFKSELDYKRSPKI-NUEPIQMRSA-N
XLogP3.87
TPSA56.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-phenylethyl)pyrrolidin-2-one?
The IUPAC name of (4E)-4-(3H-1,3-benzothiazol-2-ylidene)-5-imino-1-(2-phenylethyl)pyrrolidin-2-one (CID 135928617) is (4E)-4-(3H-1,3-benzothiazol-2-ylidene)-5-imino-1-(2-phenylethyl)pyrrolidin-2-one.
What is the SMILES notation for (4E)-4-(3H-1,3-benzothiazol-2-ylidene)-5-imino-1-(2-phenylethyl)pyrrolidin-2-one?
The canonical SMILES for (4E)-4-(3H-1,3-benzothiazol-2-ylidene)-5-imino-1-(2-phenylethyl)pyrrolidin-2-one is [H]/N=C1C(=C2\Nc3ccccc3S2)/CC(=O)N/1CCc1ccccc1.
What is the InChIKey of (4E)-4-(3H-1,3-benzothiazol-2-ylidene)-5-imino-1-(2-phenylethyl)pyrrolidin-2-one?
The InChIKey is RFKSELDYKRSPKI-NUEPIQMRSA-N. The full InChI is InChI=1S/C19H17N3OS/c20-18-14(19-21-15-8-4-5-9-16(15)24-19)12-17(23)22(18)11-10-13-6-2-1-3-7-13/h1-9,20-21H,10-12H2/b19-14+,20-18-.
What are the key properties of (4E)-4-(3H-1,3-benzothiazol-2-ylidene)-5-imino-1-(2-phenylethyl)pyrrolidin-2-one?
(4E)-4-(3H-1,3-benzothiazol-2-ylidene)-5-imino-1-(2-phenylethyl)pyrrolidin-2-one has a molecular weight of 335.43 g/mol, XLogP of 3.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(3H-1,3-benzothiazol-2-ylidene)-5-imino-1-(2-phenylethyl)pyrrolidin-2-one is sourced from PubChem (CID 135928617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).