4-[(E)-2-(2,3-dichlorophenyl)ethenyl]-3H-1,3-thiazole-2-thione

C11H7Cl2NS2 — CID 67696429

IUPAC4-[(E)-2-(2,3-dichlorophenyl)ethenyl]-3H-1,3-thiazole-2-thione
SMILESS=c1[nH]c(/C=C/c2cccc(Cl)c2Cl)cs1
InChIInChI=1S/C11H7Cl2NS2/c12-9-3-1-2-7(10(9)13)4-5-8-6-16-11(15)14-8/h1-6H,(H,14,15)/b5-4+
InChIKeyTYOQAGPQEUMTNF-SNAWJCMRSA-N
MW288.22 g/mol
LogP5.28
Rot. Bonds2

About 4-[(E)-2-(2,3-dichlorophenyl)ethenyl]-3H-1,3-thiazole-2-thione

4-[(E)-2-(2,3-dichlorophenyl)ethenyl]-3H-1,3-thiazole-2-thione (PubChem CID 67696429) has the molecular formula C11H7Cl2NS2 and a molecular weight of 288.22 g/mol. Its IUPAC name is 4-[(E)-2-(2,3-dichlorophenyl)ethenyl]-3H-1,3-thiazole-2-thione.

Molecular Properties

Compound Name4-[(E)-2-(2,3-dichlorophenyl)ethenyl]-3H-1,3-thiazole-2-thione
PubChem CID67696429
Molecular FormulaC11H7Cl2NS2
Molecular Weight288.22 g/mol
Exact Mass286.94
IUPAC Name4-[(E)-2-(2,3-dichlorophenyl)ethenyl]-3H-1,3-thiazole-2-thione
SMILESS=c1[nH]c(/C=C/c2cccc(Cl)c2Cl)cs1
InChIInChI=1S/C11H7Cl2NS2/c12-9-3-1-2-7(10(9)13)4-5-8-6-16-11(15)14-8/h1-6H,(H,14,15)/b5-4+
InChIKeyTYOQAGPQEUMTNF-SNAWJCMRSA-N
XLogP5.28
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.22
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(2,3-dichlorophenyl)ethenyl]-3H-1,3-thiazole-2-thione?
The IUPAC name of 4-[(E)-2-(2,3-dichlorophenyl)ethenyl]-3H-1,3-thiazole-2-thione (CID 67696429) is 4-[(E)-2-(2,3-dichlorophenyl)ethenyl]-3H-1,3-thiazole-2-thione.
What is the SMILES notation for 4-[(E)-2-(2,3-dichlorophenyl)ethenyl]-3H-1,3-thiazole-2-thione?
The canonical SMILES for 4-[(E)-2-(2,3-dichlorophenyl)ethenyl]-3H-1,3-thiazole-2-thione is S=c1[nH]c(/C=C/c2cccc(Cl)c2Cl)cs1.
What is the InChIKey of 4-[(E)-2-(2,3-dichlorophenyl)ethenyl]-3H-1,3-thiazole-2-thione?
The InChIKey is TYOQAGPQEUMTNF-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H7Cl2NS2/c12-9-3-1-2-7(10(9)13)4-5-8-6-16-11(15)14-8/h1-6H,(H,14,15)/b5-4+.
What are the key properties of 4-[(E)-2-(2,3-dichlorophenyl)ethenyl]-3H-1,3-thiazole-2-thione?
4-[(E)-2-(2,3-dichlorophenyl)ethenyl]-3H-1,3-thiazole-2-thione has a molecular weight of 288.22 g/mol, XLogP of 5.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(2,3-dichlorophenyl)ethenyl]-3H-1,3-thiazole-2-thione is sourced from PubChem (CID 67696429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).