2-[(E)-1-chloro-1-naphthalen-2-ylprop-1-en-2-yl]sulfanylisoindole-1,3-dione

C21H14ClNO2S — CID 134932078

IUPAC2-[(E)-1-chloro-1-naphthalen-2-ylprop-1-en-2-yl]sulfanylisoindole-1,3-dione
SMILESC/C(SN1C(=O)c2ccccc2C1=O)=C(\Cl)c1ccc2ccccc2c1
InChIInChI=1S/C21H14ClNO2S/c1-13(19(22)16-11-10-14-6-2-3-7-15(14)12-16)26-23-20(24)17-8-4-5-9-18(17)21(23)25/h2-12H,1H3/b19-13+
InChIKeyQCBJJAZIBXLAEU-CPNJWEJPSA-N
MW379.87 g/mol
LogP5.71
Rot. Bonds3

About 2-[(E)-1-chloro-1-naphthalen-2-ylprop-1-en-2-yl]sulfanylisoindole-1,3-dione

2-[(E)-1-chloro-1-naphthalen-2-ylprop-1-en-2-yl]sulfanylisoindole-1,3-dione (PubChem CID 134932078) has the molecular formula C21H14ClNO2S and a molecular weight of 379.87 g/mol. Its IUPAC name is 2-[(E)-1-chloro-1-naphthalen-2-ylprop-1-en-2-yl]sulfanylisoindole-1,3-dione.

Molecular Properties

Compound Name2-[(E)-1-chloro-1-naphthalen-2-ylprop-1-en-2-yl]sulfanylisoindole-1,3-dione
PubChem CID134932078
Molecular FormulaC21H14ClNO2S
Molecular Weight379.87 g/mol
Exact Mass379.04
IUPAC Name2-[(E)-1-chloro-1-naphthalen-2-ylprop-1-en-2-yl]sulfanylisoindole-1,3-dione
SMILESC/C(SN1C(=O)c2ccccc2C1=O)=C(\Cl)c1ccc2ccccc2c1
InChIInChI=1S/C21H14ClNO2S/c1-13(19(22)16-11-10-14-6-2-3-7-15(14)12-16)26-23-20(24)17-8-4-5-9-18(17)21(23)25/h2-12H,1H3/b19-13+
InChIKeyQCBJJAZIBXLAEU-CPNJWEJPSA-N
XLogP5.71
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.87
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1-chloro-1-naphthalen-2-ylprop-1-en-2-yl]sulfanylisoindole-1,3-dione?
The IUPAC name of 2-[(E)-1-chloro-1-naphthalen-2-ylprop-1-en-2-yl]sulfanylisoindole-1,3-dione (CID 134932078) is 2-[(E)-1-chloro-1-naphthalen-2-ylprop-1-en-2-yl]sulfanylisoindole-1,3-dione.
What is the SMILES notation for 2-[(E)-1-chloro-1-naphthalen-2-ylprop-1-en-2-yl]sulfanylisoindole-1,3-dione?
The canonical SMILES for 2-[(E)-1-chloro-1-naphthalen-2-ylprop-1-en-2-yl]sulfanylisoindole-1,3-dione is C/C(SN1C(=O)c2ccccc2C1=O)=C(\Cl)c1ccc2ccccc2c1.
What is the InChIKey of 2-[(E)-1-chloro-1-naphthalen-2-ylprop-1-en-2-yl]sulfanylisoindole-1,3-dione?
The InChIKey is QCBJJAZIBXLAEU-CPNJWEJPSA-N. The full InChI is InChI=1S/C21H14ClNO2S/c1-13(19(22)16-11-10-14-6-2-3-7-15(14)12-16)26-23-20(24)17-8-4-5-9-18(17)21(23)25/h2-12H,1H3/b19-13+.
What are the key properties of 2-[(E)-1-chloro-1-naphthalen-2-ylprop-1-en-2-yl]sulfanylisoindole-1,3-dione?
2-[(E)-1-chloro-1-naphthalen-2-ylprop-1-en-2-yl]sulfanylisoindole-1,3-dione has a molecular weight of 379.87 g/mol, XLogP of 5.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-chloro-1-naphthalen-2-ylprop-1-en-2-yl]sulfanylisoindole-1,3-dione is sourced from PubChem (CID 134932078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).