N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide

C24H19N3O4S — CID 46464153

IUPACN-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
SMILESO=C(CCCN1C(=O)c2ccccc2C1=O)NCc1ccc(-c2nc3ccccc3s2)o1
InChIInChI=1S/C24H19N3O4S/c28-21(10-5-13-27-23(29)16-6-1-2-7-17(16)24(27)30)25-14-15-11-12-19(31-15)22-26-18-8-3-4-9-20(18)32-22/h1-4,6-9,11-12H,5,10,13-14H2,(H,25,28)
InChIKeyVSAJPQVAEFREGZ-UHFFFAOYSA-N
MW445.50 g/mol
LogP4.25
Rot. Bonds7

About N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide

N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide (PubChem CID 46464153) has the molecular formula C24H19N3O4S and a molecular weight of 445.50 g/mol. Its IUPAC name is N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide.

Molecular Properties

Compound NameN-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
PubChem CID46464153
Molecular FormulaC24H19N3O4S
Molecular Weight445.50 g/mol
Exact Mass445.11
IUPAC NameN-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
SMILESO=C(CCCN1C(=O)c2ccccc2C1=O)NCc1ccc(-c2nc3ccccc3s2)o1
InChIInChI=1S/C24H19N3O4S/c28-21(10-5-13-27-23(29)16-6-1-2-7-17(16)24(27)30)25-14-15-11-12-19(31-15)22-26-18-8-3-4-9-20(18)32-22/h1-4,6-9,11-12H,5,10,13-14H2,(H,25,28)
InChIKeyVSAJPQVAEFREGZ-UHFFFAOYSA-N
XLogP4.25
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide?
The IUPAC name of N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide (CID 46464153) is N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide.
What is the SMILES notation for N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide?
The canonical SMILES for N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide is O=C(CCCN1C(=O)c2ccccc2C1=O)NCc1ccc(-c2nc3ccccc3s2)o1.
What is the InChIKey of N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide?
The InChIKey is VSAJPQVAEFREGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O4S/c28-21(10-5-13-27-23(29)16-6-1-2-7-17(16)24(27)30)25-14-15-11-12-19(31-15)22-26-18-8-3-4-9-20(18)32-22/h1-4,6-9,11-12H,5,10,13-14H2,(H,25,28).
What are the key properties of N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide?
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide has a molecular weight of 445.50 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide is sourced from PubChem (CID 46464153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).