4-methyl-5-[2-[(S)-(2-methylsulfonylphenyl)sulfinyl]ethyl]-1,3-thiazole

C13H15NO3S3 — CID 97048383

IUPAC4-methyl-5-[2-[(S)-(2-methylsulfonylphenyl)sulfinyl]ethyl]-1,3-thiazole
SMILESCc1ncsc1CC[S@](=O)c1ccccc1S(C)(=O)=O
InChIInChI=1S/C13H15NO3S3/c1-10-11(18-9-14-10)7-8-19(15)12-5-3-4-6-13(12)20(2,16)17/h3-6,9H,7-8H2,1-2H3/t19-/m0/s1
InChIKeyOXGFQUJFDGAXQM-IBGZPJMESA-N
MW329.47 g/mol
LogP2.21
Rot. Bonds5

About 4-methyl-5-[2-[(S)-(2-methylsulfonylphenyl)sulfinyl]ethyl]-1,3-thiazole

4-methyl-5-[2-[(S)-(2-methylsulfonylphenyl)sulfinyl]ethyl]-1,3-thiazole (PubChem CID 97048383) has the molecular formula C13H15NO3S3 and a molecular weight of 329.47 g/mol. Its IUPAC name is 4-methyl-5-[2-[(S)-(2-methylsulfonylphenyl)sulfinyl]ethyl]-1,3-thiazole.

Molecular Properties

Compound Name4-methyl-5-[2-[(S)-(2-methylsulfonylphenyl)sulfinyl]ethyl]-1,3-thiazole
PubChem CID97048383
Molecular FormulaC13H15NO3S3
Molecular Weight329.47 g/mol
Exact Mass329.02
IUPAC Name4-methyl-5-[2-[(S)-(2-methylsulfonylphenyl)sulfinyl]ethyl]-1,3-thiazole
SMILESCc1ncsc1CC[S@](=O)c1ccccc1S(C)(=O)=O
InChIInChI=1S/C13H15NO3S3/c1-10-11(18-9-14-10)7-8-19(15)12-5-3-4-6-13(12)20(2,16)17/h3-6,9H,7-8H2,1-2H3/t19-/m0/s1
InChIKeyOXGFQUJFDGAXQM-IBGZPJMESA-N
XLogP2.21
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[2-[(S)-(2-methylsulfonylphenyl)sulfinyl]ethyl]-1,3-thiazole?
The IUPAC name of 4-methyl-5-[2-[(S)-(2-methylsulfonylphenyl)sulfinyl]ethyl]-1,3-thiazole (CID 97048383) is 4-methyl-5-[2-[(S)-(2-methylsulfonylphenyl)sulfinyl]ethyl]-1,3-thiazole.
What is the SMILES notation for 4-methyl-5-[2-[(S)-(2-methylsulfonylphenyl)sulfinyl]ethyl]-1,3-thiazole?
The canonical SMILES for 4-methyl-5-[2-[(S)-(2-methylsulfonylphenyl)sulfinyl]ethyl]-1,3-thiazole is Cc1ncsc1CC[S@](=O)c1ccccc1S(C)(=O)=O.
What is the InChIKey of 4-methyl-5-[2-[(S)-(2-methylsulfonylphenyl)sulfinyl]ethyl]-1,3-thiazole?
The InChIKey is OXGFQUJFDGAXQM-IBGZPJMESA-N. The full InChI is InChI=1S/C13H15NO3S3/c1-10-11(18-9-14-10)7-8-19(15)12-5-3-4-6-13(12)20(2,16)17/h3-6,9H,7-8H2,1-2H3/t19-/m0/s1.
What are the key properties of 4-methyl-5-[2-[(S)-(2-methylsulfonylphenyl)sulfinyl]ethyl]-1,3-thiazole?
4-methyl-5-[2-[(S)-(2-methylsulfonylphenyl)sulfinyl]ethyl]-1,3-thiazole has a molecular weight of 329.47 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[2-[(S)-(2-methylsulfonylphenyl)sulfinyl]ethyl]-1,3-thiazole is sourced from PubChem (CID 97048383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).