(4E)-4-(3H-1,3-benzothiazol-2-ylidene)-1-(furan-2-ylmethyl)-5-iminopyrrolidin-2-one

C16H13N3O2S — CID 135892292

IUPAC(4E)-4-(3H-1,3-benzothiazol-2-ylidene)-1-(furan-2-ylmethyl)-5-iminopyrrolidin-2-one
SMILES[H]/N=C1C(=C2\Nc3ccccc3S2)/CC(=O)N/1Cc1ccco1
InChIInChI=1S/C16H13N3O2S/c17-15-11(16-18-12-5-1-2-6-13(12)22-16)8-14(20)19(15)9-10-4-3-7-21-10/h1-7,17-18H,8-9H2/b16-11+,17-15-
InChIKeyXGIKTCANMGPLTR-DDNNWOMUSA-N
MW311.37 g/mol
LogP3.42
Rot. Bonds2

About (4E)-4-(3H-1,3-benzothiazol-2-ylidene)-1-(furan-2-ylmethyl)-5-iminopyrrolidin-2-one

(4E)-4-(3H-1,3-benzothiazol-2-ylidene)-1-(furan-2-ylmethyl)-5-iminopyrrolidin-2-one (PubChem CID 135892292) has the molecular formula C16H13N3O2S and a molecular weight of 311.37 g/mol. Its IUPAC name is (4E)-4-(3H-1,3-benzothiazol-2-ylidene)-1-(furan-2-ylmethyl)-5-iminopyrrolidin-2-one.

Molecular Properties

Compound Name(4E)-4-(3H-1,3-benzothiazol-2-ylidene)-1-(furan-2-ylmethyl)-5-iminopyrrolidin-2-one
PubChem CID135892292
Molecular FormulaC16H13N3O2S
Molecular Weight311.37 g/mol
Exact Mass311.07
IUPAC Name(4E)-4-(3H-1,3-benzothiazol-2-ylidene)-1-(furan-2-ylmethyl)-5-iminopyrrolidin-2-one
SMILES[H]/N=C1C(=C2\Nc3ccccc3S2)/CC(=O)N/1Cc1ccco1
InChIInChI=1S/C16H13N3O2S/c17-15-11(16-18-12-5-1-2-6-13(12)22-16)8-14(20)19(15)9-10-4-3-7-21-10/h1-7,17-18H,8-9H2/b16-11+,17-15-
InChIKeyXGIKTCANMGPLTR-DDNNWOMUSA-N
XLogP3.42
TPSA69.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 53.42
H-Bond Donors ≤ 52
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)-1-(furan-2-ylmethyl)-5-iminopyrrolidin-2-one?
The IUPAC name of (4E)-4-(3H-1,3-benzothiazol-2-ylidene)-1-(furan-2-ylmethyl)-5-iminopyrrolidin-2-one (CID 135892292) is (4E)-4-(3H-1,3-benzothiazol-2-ylidene)-1-(furan-2-ylmethyl)-5-iminopyrrolidin-2-one.
What is the SMILES notation for (4E)-4-(3H-1,3-benzothiazol-2-ylidene)-1-(furan-2-ylmethyl)-5-iminopyrrolidin-2-one?
The canonical SMILES for (4E)-4-(3H-1,3-benzothiazol-2-ylidene)-1-(furan-2-ylmethyl)-5-iminopyrrolidin-2-one is [H]/N=C1C(=C2\Nc3ccccc3S2)/CC(=O)N/1Cc1ccco1.
What is the InChIKey of (4E)-4-(3H-1,3-benzothiazol-2-ylidene)-1-(furan-2-ylmethyl)-5-iminopyrrolidin-2-one?
The InChIKey is XGIKTCANMGPLTR-DDNNWOMUSA-N. The full InChI is InChI=1S/C16H13N3O2S/c17-15-11(16-18-12-5-1-2-6-13(12)22-16)8-14(20)19(15)9-10-4-3-7-21-10/h1-7,17-18H,8-9H2/b16-11+,17-15-.
What are the key properties of (4E)-4-(3H-1,3-benzothiazol-2-ylidene)-1-(furan-2-ylmethyl)-5-iminopyrrolidin-2-one?
(4E)-4-(3H-1,3-benzothiazol-2-ylidene)-1-(furan-2-ylmethyl)-5-iminopyrrolidin-2-one has a molecular weight of 311.37 g/mol, XLogP of 3.42, 2 rotatable bonds, 2 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)-1-(furan-2-ylmethyl)-5-iminopyrrolidin-2-one is sourced from PubChem (CID 135892292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).