2-[(4-methylphenyl)sulfonylmethyl]-1,3-thiazol-4-one

C11H11NO3S2 — CID 134907982

IUPAC2-[(4-methylphenyl)sulfonylmethyl]-1,3-thiazol-4-one
SMILESCc1ccc(S(=O)(=O)CC2=NC(=O)CS2)cc1
InChIInChI=1S/C11H11NO3S2/c1-8-2-4-9(5-3-8)17(14,15)7-11-12-10(13)6-16-11/h2-5H,6-7H2,1H3
InChIKeyJNFSBXCOQNKECE-UHFFFAOYSA-N
MW269.35 g/mol
LogP1.44
Rot. Bonds3

About 2-[(4-methylphenyl)sulfonylmethyl]-1,3-thiazol-4-one

2-[(4-methylphenyl)sulfonylmethyl]-1,3-thiazol-4-one (PubChem CID 134907982) has the molecular formula C11H11NO3S2 and a molecular weight of 269.35 g/mol. Its IUPAC name is 2-[(4-methylphenyl)sulfonylmethyl]-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-[(4-methylphenyl)sulfonylmethyl]-1,3-thiazol-4-one
PubChem CID134907982
Molecular FormulaC11H11NO3S2
Molecular Weight269.35 g/mol
Exact Mass269.02
IUPAC Name2-[(4-methylphenyl)sulfonylmethyl]-1,3-thiazol-4-one
SMILESCc1ccc(S(=O)(=O)CC2=NC(=O)CS2)cc1
InChIInChI=1S/C11H11NO3S2/c1-8-2-4-9(5-3-8)17(14,15)7-11-12-10(13)6-16-11/h2-5H,6-7H2,1H3
InChIKeyJNFSBXCOQNKECE-UHFFFAOYSA-N
XLogP1.44
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)sulfonylmethyl]-1,3-thiazol-4-one?
The IUPAC name of 2-[(4-methylphenyl)sulfonylmethyl]-1,3-thiazol-4-one (CID 134907982) is 2-[(4-methylphenyl)sulfonylmethyl]-1,3-thiazol-4-one.
What is the SMILES notation for 2-[(4-methylphenyl)sulfonylmethyl]-1,3-thiazol-4-one?
The canonical SMILES for 2-[(4-methylphenyl)sulfonylmethyl]-1,3-thiazol-4-one is Cc1ccc(S(=O)(=O)CC2=NC(=O)CS2)cc1.
What is the InChIKey of 2-[(4-methylphenyl)sulfonylmethyl]-1,3-thiazol-4-one?
The InChIKey is JNFSBXCOQNKECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3S2/c1-8-2-4-9(5-3-8)17(14,15)7-11-12-10(13)6-16-11/h2-5H,6-7H2,1H3.
What are the key properties of 2-[(4-methylphenyl)sulfonylmethyl]-1,3-thiazol-4-one?
2-[(4-methylphenyl)sulfonylmethyl]-1,3-thiazol-4-one has a molecular weight of 269.35 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)sulfonylmethyl]-1,3-thiazol-4-one is sourced from PubChem (CID 134907982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).