3-[1-[4-(2-methylpropoxy)phenyl]ethyl]-1,2-benzothiazole 1,1-dioxide

C19H21NO3S — CID 134999389

IUPAC3-[1-[4-(2-methylpropoxy)phenyl]ethyl]-1,2-benzothiazole 1,1-dioxide
SMILESCC(C)COc1ccc(C(C)C2=NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C19H21NO3S/c1-13(2)12-23-16-10-8-15(9-11-16)14(3)19-17-6-4-5-7-18(17)24(21,22)20-19/h4-11,13-14H,12H2,1-3H3
InChIKeyPJOKHHCSUDZWND-UHFFFAOYSA-N
MW343.45 g/mol
LogP4.02
Rot. Bonds5

About 3-[1-[4-(2-methylpropoxy)phenyl]ethyl]-1,2-benzothiazole 1,1-dioxide

3-[1-[4-(2-methylpropoxy)phenyl]ethyl]-1,2-benzothiazole 1,1-dioxide (PubChem CID 134999389) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is 3-[1-[4-(2-methylpropoxy)phenyl]ethyl]-1,2-benzothiazole 1,1-dioxide.

Molecular Properties

Compound Name3-[1-[4-(2-methylpropoxy)phenyl]ethyl]-1,2-benzothiazole 1,1-dioxide
PubChem CID134999389
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name3-[1-[4-(2-methylpropoxy)phenyl]ethyl]-1,2-benzothiazole 1,1-dioxide
SMILESCC(C)COc1ccc(C(C)C2=NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C19H21NO3S/c1-13(2)12-23-16-10-8-15(9-11-16)14(3)19-17-6-4-5-7-18(17)24(21,22)20-19/h4-11,13-14H,12H2,1-3H3
InChIKeyPJOKHHCSUDZWND-UHFFFAOYSA-N
XLogP4.02
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methylbutan-2-amine
CID 63199597
2-amino-1-[4-(2-methylpropoxy)phenyl]ethanol
CID 102533878
1-methoxy-4-propan-2-ylbenzene;1-(2-methylpropoxy)-4-propan-2-ylbenzene
CID 163393243
1-[4-(2-methylpropoxy)phenyl]-N-[1-(1H-pyrazol-4-yl)ethyl]ethanamine
CID 103905160
methyl 2-[4-(2-methylpropoxy)phenyl]propanoate
CID 135079153
2-[4-(2-methylpropoxy)phenyl]pyridine
CID 57293788
1,1-dioxo-N-(4-phenylmethoxyphenyl)-1,2-benzothiazol-3-amine
CID 1194613
1-(2-methylpropoxy)-4-[4-(2-methylpropoxy)phenyl]sulfonylbenzene
CID 22131571
2,3-dihydroxy-3-[4-(2-methylpropoxy)phenyl]propanoic acid
CID 170825217
3-(2,3,4,5,6-pentafluorophenoxy)-1,2-benzothiazole 1,1-dioxide
CID 71319120
[(2R)-1-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-3-(4-methoxyphenoxy)propan-2-yl] 4-methylbenzoate
CID 1040086
3-[4-(2-methylpropoxy)phenyl]-2-phenylpropanoic acid
CID 82160480

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(2-methylpropoxy)phenyl]ethyl]-1,2-benzothiazole 1,1-dioxide?
The IUPAC name of 3-[1-[4-(2-methylpropoxy)phenyl]ethyl]-1,2-benzothiazole 1,1-dioxide (CID 134999389) is 3-[1-[4-(2-methylpropoxy)phenyl]ethyl]-1,2-benzothiazole 1,1-dioxide.
What is the SMILES notation for 3-[1-[4-(2-methylpropoxy)phenyl]ethyl]-1,2-benzothiazole 1,1-dioxide?
The canonical SMILES for 3-[1-[4-(2-methylpropoxy)phenyl]ethyl]-1,2-benzothiazole 1,1-dioxide is CC(C)COc1ccc(C(C)C2=NS(=O)(=O)c3ccccc32)cc1.
What is the InChIKey of 3-[1-[4-(2-methylpropoxy)phenyl]ethyl]-1,2-benzothiazole 1,1-dioxide?
The InChIKey is PJOKHHCSUDZWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-13(2)12-23-16-10-8-15(9-11-16)14(3)19-17-6-4-5-7-18(17)24(21,22)20-19/h4-11,13-14H,12H2,1-3H3.
What are the key properties of 3-[1-[4-(2-methylpropoxy)phenyl]ethyl]-1,2-benzothiazole 1,1-dioxide?
3-[1-[4-(2-methylpropoxy)phenyl]ethyl]-1,2-benzothiazole 1,1-dioxide has a molecular weight of 343.45 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(2-methylpropoxy)phenyl]ethyl]-1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 134999389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).