3-(4-methoxyphenyl)-2,5-dimethyl-3H-1,2-benzothiazole 1,1-dioxide

C16H17NO3S — CID 510611

IUPAC3-(4-methoxyphenyl)-2,5-dimethyl-3H-1,2-benzothiazole 1,1-dioxide
SMILESCOc1ccc(C2c3cc(C)ccc3S(=O)(=O)N2C)cc1
InChIInChI=1S/C16H17NO3S/c1-11-4-9-15-14(10-11)16(17(2)21(15,18)19)12-5-7-13(20-3)8-6-12/h4-10,16H,1-3H3
InChIKeyHLPWMLZCXFYIEC-UHFFFAOYSA-N
MW303.38 g/mol
LogP2.73
Rot. Bonds2

About 3-(4-methoxyphenyl)-2,5-dimethyl-3H-1,2-benzothiazole 1,1-dioxide

3-(4-methoxyphenyl)-2,5-dimethyl-3H-1,2-benzothiazole 1,1-dioxide (PubChem CID 510611) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-2,5-dimethyl-3H-1,2-benzothiazole 1,1-dioxide.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-2,5-dimethyl-3H-1,2-benzothiazole 1,1-dioxide
PubChem CID510611
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name3-(4-methoxyphenyl)-2,5-dimethyl-3H-1,2-benzothiazole 1,1-dioxide
SMILESCOc1ccc(C2c3cc(C)ccc3S(=O)(=O)N2C)cc1
InChIInChI=1S/C16H17NO3S/c1-11-4-9-15-14(10-11)16(17(2)21(15,18)19)12-5-7-13(20-3)8-6-12/h4-10,16H,1-3H3
InChIKeyHLPWMLZCXFYIEC-UHFFFAOYSA-N
XLogP2.73
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-2,5-dimethyl-3H-1,2-benzothiazole 1,1-dioxide?
The IUPAC name of 3-(4-methoxyphenyl)-2,5-dimethyl-3H-1,2-benzothiazole 1,1-dioxide (CID 510611) is 3-(4-methoxyphenyl)-2,5-dimethyl-3H-1,2-benzothiazole 1,1-dioxide.
What is the SMILES notation for 3-(4-methoxyphenyl)-2,5-dimethyl-3H-1,2-benzothiazole 1,1-dioxide?
The canonical SMILES for 3-(4-methoxyphenyl)-2,5-dimethyl-3H-1,2-benzothiazole 1,1-dioxide is COc1ccc(C2c3cc(C)ccc3S(=O)(=O)N2C)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-2,5-dimethyl-3H-1,2-benzothiazole 1,1-dioxide?
The InChIKey is HLPWMLZCXFYIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-11-4-9-15-14(10-11)16(17(2)21(15,18)19)12-5-7-13(20-3)8-6-12/h4-10,16H,1-3H3.
What are the key properties of 3-(4-methoxyphenyl)-2,5-dimethyl-3H-1,2-benzothiazole 1,1-dioxide?
3-(4-methoxyphenyl)-2,5-dimethyl-3H-1,2-benzothiazole 1,1-dioxide has a molecular weight of 303.38 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-2,5-dimethyl-3H-1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 510611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).