2-[[(E)-2-(4-methylphenyl)sulfonylethenyl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole

C13H15NO4S3 — CID 46837865

IUPAC2-[[(E)-2-(4-methylphenyl)sulfonylethenyl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole
SMILESCc1ccc(S(=O)(=O)/C=C/S(=O)(=O)CC2=NCCS2)cc1
InChIInChI=1S/C13H15NO4S3/c1-11-2-4-12(5-3-11)21(17,18)9-8-20(15,16)10-13-14-6-7-19-13/h2-5,8-9H,6-7,10H2,1H3/b9-8+
InChIKeyRQOYBZBJBXCFJX-CMDGGOBGSA-N
MW345.47 g/mol
LogP1.80
Rot. Bonds5

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

2-[[(E)-2-(4-methylphenyl)sulfonylethenyl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole (PubChem CID 46837865) has the molecular formula C13H15NO4S3 and a molecular weight of 345.47 g/mol. Its IUPAC name is 2-[[(E)-2-(4-methylphenyl)sulfonylethenyl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole.

Molecular Properties

Compound Name2-[[(E)-2-(4-methylphenyl)sulfonylethenyl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole
PubChem CID46837865
Molecular FormulaC13H15NO4S3
Molecular Weight345.47 g/mol
Exact Mass345.02
IUPAC Name2-[[(E)-2-(4-methylphenyl)sulfonylethenyl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole
SMILESCc1ccc(S(=O)(=O)/C=C/S(=O)(=O)CC2=NCCS2)cc1
InChIInChI=1S/C13H15NO4S3/c1-11-2-4-12(5-3-11)21(17,18)9-8-20(15,16)10-13-14-6-7-19-13/h2-5,8-9H,6-7,10H2,1H3/b9-8+
InChIKeyRQOYBZBJBXCFJX-CMDGGOBGSA-N
XLogP1.80
TPSA80.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-2-(4-methylphenyl)sulfonylethenyl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole?
The IUPAC name of 2-[[(E)-2-(4-methylphenyl)sulfonylethenyl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole (CID 46837865) is 2-[[(E)-2-(4-methylphenyl)sulfonylethenyl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole.
What is the SMILES notation for 2-[[(E)-2-(4-methylphenyl)sulfonylethenyl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole?
The canonical SMILES for 2-[[(E)-2-(4-methylphenyl)sulfonylethenyl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole is Cc1ccc(S(=O)(=O)/C=C/S(=O)(=O)CC2=NCCS2)cc1.
What is the InChIKey of 2-[[(E)-2-(4-methylphenyl)sulfonylethenyl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole?
The InChIKey is RQOYBZBJBXCFJX-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H15NO4S3/c1-11-2-4-12(5-3-11)21(17,18)9-8-20(15,16)10-13-14-6-7-19-13/h2-5,8-9H,6-7,10H2,1H3/b9-8+.
What are the key properties of 2-[[(E)-2-(4-methylphenyl)sulfonylethenyl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole?
2-[[(E)-2-(4-methylphenyl)sulfonylethenyl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole has a molecular weight of 345.47 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-2-(4-methylphenyl)sulfonylethenyl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole is sourced from PubChem (CID 46837865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).