2-(furan-2-yl)-5-(2-pyrrolidin-1-ylethylimino)-1,3-benzothiazole-4,7-dione

C17H17N3O3S — CID 91025052

IUPAC2-(furan-2-yl)-5-(2-pyrrolidin-1-ylethylimino)-1,3-benzothiazole-4,7-dione
SMILESO=C1/C(=N/CCN2CCCC2)CC(=O)c2sc(-c3ccco3)nc21
InChIInChI=1S/C17H17N3O3S/c21-12-10-11(18-5-8-20-6-1-2-7-20)15(22)14-16(12)24-17(19-14)13-4-3-9-23-13/h3-4,9H,1-2,5-8,10H2/b18-11+
InChIKeyDLQNSDWYYXNTHR-WOJGMQOQSA-N
MW343.41 g/mol
LogP2.71
Rot. Bonds4

About 2-(furan-2-yl)-5-(2-pyrrolidin-1-ylethylimino)-1,3-benzothiazole-4,7-dione

2-(furan-2-yl)-5-(2-pyrrolidin-1-ylethylimino)-1,3-benzothiazole-4,7-dione (PubChem CID 91025052) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is 2-(furan-2-yl)-5-(2-pyrrolidin-1-ylethylimino)-1,3-benzothiazole-4,7-dione.

Molecular Properties

Compound Name2-(furan-2-yl)-5-(2-pyrrolidin-1-ylethylimino)-1,3-benzothiazole-4,7-dione
PubChem CID91025052
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Name2-(furan-2-yl)-5-(2-pyrrolidin-1-ylethylimino)-1,3-benzothiazole-4,7-dione
SMILESO=C1/C(=N/CCN2CCCC2)CC(=O)c2sc(-c3ccco3)nc21
InChIInChI=1S/C17H17N3O3S/c21-12-10-11(18-5-8-20-6-1-2-7-20)15(22)14-16(12)24-17(19-14)13-4-3-9-23-13/h3-4,9H,1-2,5-8,10H2/b18-11+
InChIKeyDLQNSDWYYXNTHR-WOJGMQOQSA-N
XLogP2.71
TPSA75.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-yl)-5-(2-pyrrolidin-1-ylethylimino)-1,3-benzothiazole-4,7-dione?
The IUPAC name of 2-(furan-2-yl)-5-(2-pyrrolidin-1-ylethylimino)-1,3-benzothiazole-4,7-dione (CID 91025052) is 2-(furan-2-yl)-5-(2-pyrrolidin-1-ylethylimino)-1,3-benzothiazole-4,7-dione.
What is the SMILES notation for 2-(furan-2-yl)-5-(2-pyrrolidin-1-ylethylimino)-1,3-benzothiazole-4,7-dione?
The canonical SMILES for 2-(furan-2-yl)-5-(2-pyrrolidin-1-ylethylimino)-1,3-benzothiazole-4,7-dione is O=C1/C(=N/CCN2CCCC2)CC(=O)c2sc(-c3ccco3)nc21.
What is the InChIKey of 2-(furan-2-yl)-5-(2-pyrrolidin-1-ylethylimino)-1,3-benzothiazole-4,7-dione?
The InChIKey is DLQNSDWYYXNTHR-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H17N3O3S/c21-12-10-11(18-5-8-20-6-1-2-7-20)15(22)14-16(12)24-17(19-14)13-4-3-9-23-13/h3-4,9H,1-2,5-8,10H2/b18-11+.
What are the key properties of 2-(furan-2-yl)-5-(2-pyrrolidin-1-ylethylimino)-1,3-benzothiazole-4,7-dione?
2-(furan-2-yl)-5-(2-pyrrolidin-1-ylethylimino)-1,3-benzothiazole-4,7-dione has a molecular weight of 343.41 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-yl)-5-(2-pyrrolidin-1-ylethylimino)-1,3-benzothiazole-4,7-dione is sourced from PubChem (CID 91025052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).