2-[[(E)-2-(benzenesulfonyl)ethenyl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole

C12H13NO4S3 — CID 46837864

IUPAC2-[[(E)-2-(benzenesulfonyl)ethenyl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole
SMILESO=S(=O)(/C=C/S(=O)(=O)c1ccccc1)CC1=NCCS1
InChIInChI=1S/C12H13NO4S3/c14-19(15,10-12-13-6-7-18-12)8-9-20(16,17)11-4-2-1-3-5-11/h1-5,8-9H,6-7,10H2/b9-8+
InChIKeyILGJBCKEVBESFZ-CMDGGOBGSA-N
MW331.44 g/mol
LogP1.49
Rot. Bonds5

About 2-[[(E)-2-(benzenesulfonyl)ethenyl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole

2-[[(E)-2-(benzenesulfonyl)ethenyl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole (PubChem CID 46837864) has the molecular formula C12H13NO4S3 and a molecular weight of 331.44 g/mol. Its IUPAC name is 2-[[(E)-2-(benzenesulfonyl)ethenyl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole.

Molecular Properties

Compound Name2-[[(E)-2-(benzenesulfonyl)ethenyl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole
PubChem CID46837864
Molecular FormulaC12H13NO4S3
Molecular Weight331.44 g/mol
Exact Mass331.00
IUPAC Name2-[[(E)-2-(benzenesulfonyl)ethenyl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole
SMILESO=S(=O)(/C=C/S(=O)(=O)c1ccccc1)CC1=NCCS1
InChIInChI=1S/C12H13NO4S3/c14-19(15,10-12-13-6-7-18-12)8-9-20(16,17)11-4-2-1-3-5-11/h1-5,8-9H,6-7,10H2/b9-8+
InChIKeyILGJBCKEVBESFZ-CMDGGOBGSA-N
XLogP1.49
TPSA80.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-2-(benzenesulfonyl)ethenyl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole?
The IUPAC name of 2-[[(E)-2-(benzenesulfonyl)ethenyl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole (CID 46837864) is 2-[[(E)-2-(benzenesulfonyl)ethenyl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole.
What is the SMILES notation for 2-[[(E)-2-(benzenesulfonyl)ethenyl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole?
The canonical SMILES for 2-[[(E)-2-(benzenesulfonyl)ethenyl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole is O=S(=O)(/C=C/S(=O)(=O)c1ccccc1)CC1=NCCS1.
What is the InChIKey of 2-[[(E)-2-(benzenesulfonyl)ethenyl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole?
The InChIKey is ILGJBCKEVBESFZ-CMDGGOBGSA-N. The full InChI is InChI=1S/C12H13NO4S3/c14-19(15,10-12-13-6-7-18-12)8-9-20(16,17)11-4-2-1-3-5-11/h1-5,8-9H,6-7,10H2/b9-8+.
What are the key properties of 2-[[(E)-2-(benzenesulfonyl)ethenyl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole?
2-[[(E)-2-(benzenesulfonyl)ethenyl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole has a molecular weight of 331.44 g/mol, XLogP of 1.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-2-(benzenesulfonyl)ethenyl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole is sourced from PubChem (CID 46837864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).