3-[4-(2-methoxyethoxy)-3,5-dimethylphenyl]-1,2-benzothiazole 1,1-dioxide

C18H19NO4S — CID 70506744

IUPAC3-[4-(2-methoxyethoxy)-3,5-dimethylphenyl]-1,2-benzothiazole 1,1-dioxide
SMILESCOCCOc1c(C)cc(C2=NS(=O)(=O)c3ccccc32)cc1C
InChIInChI=1S/C18H19NO4S/c1-12-10-14(11-13(2)18(12)23-9-8-22-3)17-15-6-4-5-7-16(15)24(20,21)19-17/h4-7,10-11H,8-9H2,1-3H3
InChIKeyPGLSHDPKAYTZPB-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.87
Rot. Bonds5

About 3-[4-(2-methoxyethoxy)-3,5-dimethylphenyl]-1,2-benzothiazole 1,1-dioxide

3-[4-(2-methoxyethoxy)-3,5-dimethylphenyl]-1,2-benzothiazole 1,1-dioxide (PubChem CID 70506744) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is 3-[4-(2-methoxyethoxy)-3,5-dimethylphenyl]-1,2-benzothiazole 1,1-dioxide.

Molecular Properties

Compound Name3-[4-(2-methoxyethoxy)-3,5-dimethylphenyl]-1,2-benzothiazole 1,1-dioxide
PubChem CID70506744
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name3-[4-(2-methoxyethoxy)-3,5-dimethylphenyl]-1,2-benzothiazole 1,1-dioxide
SMILESCOCCOc1c(C)cc(C2=NS(=O)(=O)c3ccccc32)cc1C
InChIInChI=1S/C18H19NO4S/c1-12-10-14(11-13(2)18(12)23-9-8-22-3)17-15-6-4-5-7-16(15)24(20,21)19-17/h4-7,10-11H,8-9H2,1-3H3
InChIKeyPGLSHDPKAYTZPB-UHFFFAOYSA-N
XLogP2.87
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methoxyethoxy)-3,5-dimethylphenyl]-1,2-benzothiazole 1,1-dioxide?
The IUPAC name of 3-[4-(2-methoxyethoxy)-3,5-dimethylphenyl]-1,2-benzothiazole 1,1-dioxide (CID 70506744) is 3-[4-(2-methoxyethoxy)-3,5-dimethylphenyl]-1,2-benzothiazole 1,1-dioxide.
What is the SMILES notation for 3-[4-(2-methoxyethoxy)-3,5-dimethylphenyl]-1,2-benzothiazole 1,1-dioxide?
The canonical SMILES for 3-[4-(2-methoxyethoxy)-3,5-dimethylphenyl]-1,2-benzothiazole 1,1-dioxide is COCCOc1c(C)cc(C2=NS(=O)(=O)c3ccccc32)cc1C.
What is the InChIKey of 3-[4-(2-methoxyethoxy)-3,5-dimethylphenyl]-1,2-benzothiazole 1,1-dioxide?
The InChIKey is PGLSHDPKAYTZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-12-10-14(11-13(2)18(12)23-9-8-22-3)17-15-6-4-5-7-16(15)24(20,21)19-17/h4-7,10-11H,8-9H2,1-3H3.
What are the key properties of 3-[4-(2-methoxyethoxy)-3,5-dimethylphenyl]-1,2-benzothiazole 1,1-dioxide?
3-[4-(2-methoxyethoxy)-3,5-dimethylphenyl]-1,2-benzothiazole 1,1-dioxide has a molecular weight of 345.42 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methoxyethoxy)-3,5-dimethylphenyl]-1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 70506744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).