2-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-4-nitroisoindole-1,3-dione

C26H15N3O4S2 — CID 21208663

IUPAC2-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-4-nitroisoindole-1,3-dione
SMILESO=C1c2cccc([N+](=O)[O-])c2C(=O)N1c1ccc2nc(SCc3cccc4ccccc34)sc2c1
InChIInChI=1S/C26H15N3O4S2/c30-24-19-9-4-10-21(29(32)33)23(19)25(31)28(24)17-11-12-20-22(13-17)35-26(27-20)34-14-16-7-3-6-15-5-1-2-8-18(15)16/h1-13H,14H2
InChIKeyPIGOHRFMQDECPP-UHFFFAOYSA-N
MW497.56 g/mol
LogP6.45
Rot. Bonds5

About 2-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-4-nitroisoindole-1,3-dione

2-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-4-nitroisoindole-1,3-dione (PubChem CID 21208663) has the molecular formula C26H15N3O4S2 and a molecular weight of 497.56 g/mol. Its IUPAC name is 2-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-4-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-4-nitroisoindole-1,3-dione
PubChem CID21208663
Molecular FormulaC26H15N3O4S2
Molecular Weight497.56 g/mol
Exact Mass497.05
IUPAC Name2-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-4-nitroisoindole-1,3-dione
SMILESO=C1c2cccc([N+](=O)[O-])c2C(=O)N1c1ccc2nc(SCc3cccc4ccccc34)sc2c1
InChIInChI=1S/C26H15N3O4S2/c30-24-19-9-4-10-21(29(32)33)23(19)25(31)28(24)17-11-12-20-22(13-17)35-26(27-20)34-14-16-7-3-6-15-5-1-2-8-18(15)16/h1-13H,14H2
InChIKeyPIGOHRFMQDECPP-UHFFFAOYSA-N
XLogP6.45
TPSA93.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.56
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-4-nitroisoindole-1,3-dione?
The IUPAC name of 2-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-4-nitroisoindole-1,3-dione (CID 21208663) is 2-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-4-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-4-nitroisoindole-1,3-dione?
The canonical SMILES for 2-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-4-nitroisoindole-1,3-dione is O=C1c2cccc([N+](=O)[O-])c2C(=O)N1c1ccc2nc(SCc3cccc4ccccc34)sc2c1.
What is the InChIKey of 2-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-4-nitroisoindole-1,3-dione?
The InChIKey is PIGOHRFMQDECPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15N3O4S2/c30-24-19-9-4-10-21(29(32)33)23(19)25(31)28(24)17-11-12-20-22(13-17)35-26(27-20)34-14-16-7-3-6-15-5-1-2-8-18(15)16/h1-13H,14H2.
What are the key properties of 2-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-4-nitroisoindole-1,3-dione?
2-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-4-nitroisoindole-1,3-dione has a molecular weight of 497.56 g/mol, XLogP of 6.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-4-nitroisoindole-1,3-dione is sourced from PubChem (CID 21208663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).