N-(1,3-benzothiazol-2-ylmethyl)-2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide

C22H15N3O4S — CID 38283998

IUPACN-(1,3-benzothiazol-2-ylmethyl)-2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide
SMILESO=C(NCc1nc2ccccc2s1)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O
InChIInChI=1S/C22H15N3O4S/c26-20(23-11-19-24-17-5-1-2-6-18(17)30-19)13-7-8-15-16(10-13)22(28)25(21(15)27)12-14-4-3-9-29-14/h1-10H,11-12H2,(H,23,26)
InChIKeyFKNLHVGVPJYOCH-UHFFFAOYSA-N
MW417.45 g/mol
LogP3.62
Rot. Bonds5

About N-(1,3-benzothiazol-2-ylmethyl)-2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide

N-(1,3-benzothiazol-2-ylmethyl)-2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide (PubChem CID 38283998) has the molecular formula C22H15N3O4S and a molecular weight of 417.45 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide
PubChem CID38283998
Molecular FormulaC22H15N3O4S
Molecular Weight417.45 g/mol
Exact Mass417.08
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide
SMILESO=C(NCc1nc2ccccc2s1)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O
InChIInChI=1S/C22H15N3O4S/c26-20(23-11-19-24-17-5-1-2-6-18(17)30-19)13-7-8-15-16(10-13)22(28)25(21(15)27)12-14-4-3-9-29-14/h1-10H,11-12H2,(H,23,26)
InChIKeyFKNLHVGVPJYOCH-UHFFFAOYSA-N
XLogP3.62
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.45
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(furan-2-ylmethyl)-1,3-dioxo-N-(thiophen-2-ylmethyl)isoindole-5-carboxamide
CID 31302519
2-(furan-2-ylmethyl)-1,3-dioxo-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]isoindole-5-carboxamide
CID 108749021
N-tert-butyl-2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide
CID 839536
2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 887709
N-(furan-2-ylmethyl)-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carboxamide
CID 2204091
N-[4-(1H-benzimidazol-2-yl)phenyl]-2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide
CID 17360605
2-(furan-2-ylmethyl)-1,3-dioxo-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]isoindole-5-carboxamide
CID 38432437
2-(furan-2-ylmethyl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1,3-dioxoisoindole-5-carboxamide
CID 26066325
N-[1-(1H-benzimidazol-2-yl)propyl]-2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide
CID 86883675
2-(furan-2-ylmethyl)-1,3-dioxo-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]isoindole-5-carboxamide
CID 55780592
2-(furan-2-ylmethyl)-1,3-dioxo-N-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxamide
CID 7394298
2-(furan-2-ylmethyl)-1,3-dioxo-N-[1-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]isoindole-5-carboxamide
CID 86949797

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide (CID 38283998) is N-(1,3-benzothiazol-2-ylmethyl)-2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide is O=C(NCc1nc2ccccc2s1)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is FKNLHVGVPJYOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O4S/c26-20(23-11-19-24-17-5-1-2-6-18(17)30-19)13-7-8-15-16(10-13)22(28)25(21(15)27)12-14-4-3-9-29-14/h1-10H,11-12H2,(H,23,26).
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide?
N-(1,3-benzothiazol-2-ylmethyl)-2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 417.45 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 38283998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).