2-(4-methoxyphenyl)-3-methylsulfonyl-2H-1,3-benzothiazole

C15H15NO3S2 — CID 6498895

IUPAC2-(4-methoxyphenyl)-3-methylsulfonyl-2H-1,3-benzothiazole
SMILESCOc1ccc(C2Sc3ccccc3N2S(C)(=O)=O)cc1
InChIInChI=1S/C15H15NO3S2/c1-19-12-9-7-11(8-10-12)15-16(21(2,17)18)13-5-3-4-6-14(13)20-15/h3-10,15H,1-2H3
InChIKeyLPGRDMHMCXINMP-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.27
Rot. Bonds3

About 2-(4-methoxyphenyl)-3-methylsulfonyl-2H-1,3-benzothiazole

2-(4-methoxyphenyl)-3-methylsulfonyl-2H-1,3-benzothiazole (PubChem CID 6498895) has the molecular formula C15H15NO3S2 and a molecular weight of 321.42 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-3-methylsulfonyl-2H-1,3-benzothiazole.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-3-methylsulfonyl-2H-1,3-benzothiazole
PubChem CID6498895
Molecular FormulaC15H15NO3S2
Molecular Weight321.42 g/mol
Exact Mass321.05
IUPAC Name2-(4-methoxyphenyl)-3-methylsulfonyl-2H-1,3-benzothiazole
SMILESCOc1ccc(C2Sc3ccccc3N2S(C)(=O)=O)cc1
InChIInChI=1S/C15H15NO3S2/c1-19-12-9-7-11(8-10-12)15-16(21(2,17)18)13-5-3-4-6-14(13)20-15/h3-10,15H,1-2H3
InChIKeyLPGRDMHMCXINMP-UHFFFAOYSA-N
XLogP3.27
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-3-methylsulfonyl-2H-1,3-benzothiazole?
The IUPAC name of 2-(4-methoxyphenyl)-3-methylsulfonyl-2H-1,3-benzothiazole (CID 6498895) is 2-(4-methoxyphenyl)-3-methylsulfonyl-2H-1,3-benzothiazole.
What is the SMILES notation for 2-(4-methoxyphenyl)-3-methylsulfonyl-2H-1,3-benzothiazole?
The canonical SMILES for 2-(4-methoxyphenyl)-3-methylsulfonyl-2H-1,3-benzothiazole is COc1ccc(C2Sc3ccccc3N2S(C)(=O)=O)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-3-methylsulfonyl-2H-1,3-benzothiazole?
The InChIKey is LPGRDMHMCXINMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3S2/c1-19-12-9-7-11(8-10-12)15-16(21(2,17)18)13-5-3-4-6-14(13)20-15/h3-10,15H,1-2H3.
What are the key properties of 2-(4-methoxyphenyl)-3-methylsulfonyl-2H-1,3-benzothiazole?
2-(4-methoxyphenyl)-3-methylsulfonyl-2H-1,3-benzothiazole has a molecular weight of 321.42 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-3-methylsulfonyl-2H-1,3-benzothiazole is sourced from PubChem (CID 6498895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).