3-benzyl-2-propan-2-yloxy-1,3-benzothiazol-3-ium

C17H18NOS+ — CID 139744251

IUPAC3-benzyl-2-propan-2-yloxy-1,3-benzothiazol-3-ium
SMILESCC(C)Oc1sc2ccccc2[n+]1Cc1ccccc1
InChIInChI=1S/C17H18NOS/c1-13(2)19-17-18(12-14-8-4-3-5-9-14)15-10-6-7-11-16(15)20-17/h3-11,13H,12H2,1-2H3/q+1
InChIKeyUDDGPRKUBXGSQW-UHFFFAOYSA-N
MW284.40 g/mol
LogP4.02
Rot. Bonds4

About 3-benzyl-2-propan-2-yloxy-1,3-benzothiazol-3-ium

3-benzyl-2-propan-2-yloxy-1,3-benzothiazol-3-ium (PubChem CID 139744251) has the molecular formula C17H18NOS+ and a molecular weight of 284.40 g/mol. Its IUPAC name is 3-benzyl-2-propan-2-yloxy-1,3-benzothiazol-3-ium.

Molecular Properties

Compound Name3-benzyl-2-propan-2-yloxy-1,3-benzothiazol-3-ium
PubChem CID139744251
Molecular FormulaC17H18NOS+
Molecular Weight284.40 g/mol
Exact Mass284.11
IUPAC Name3-benzyl-2-propan-2-yloxy-1,3-benzothiazol-3-ium
SMILESCC(C)Oc1sc2ccccc2[n+]1Cc1ccccc1
InChIInChI=1S/C17H18NOS/c1-13(2)19-17-18(12-14-8-4-3-5-9-14)15-10-6-7-11-16(15)20-17/h3-11,13H,12H2,1-2H3/q+1
InChIKeyUDDGPRKUBXGSQW-UHFFFAOYSA-N
XLogP4.02
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-benzyl-2-propan-2-yl-1,3-benzothiazol-3-ium
CID 87086508
3-benzyl-2-(trifluoromethoxy)-1,3-benzothiazol-3-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139744044
4-[2-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 54065591
tert-butyl 3-benzyl-1,3-benzothiazol-3-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139744312
3-ethyl-1,3-benzothiazol-3-ium-2-thiol
CID 20589270
propan-2-yl 2-[2-[(E)-2-phenylethenyl]-1,3-benzothiazol-3-ium-3-yl]acetate bromide
CID 14069439
1-benzyl-2,6-dimethylpyridin-1-ium
CID 67849381
(3-benzyl-4,5-dimethyl-1,3-thiazol-3-ium-2-yl)-phenyl(113C)methanol
CID 10363024
3-benzyl-2-(1,2,2-trifluoroethenyl)-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139744023
3-[(E)-2-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-8-methylchromen-4-one
CID 139223134
3-propyl-1,3-benzothiazol-3-ium-2-amine
CID 52904080
N-benzyl-4-propan-2-yloxyaniline
CID 28969524

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-propan-2-yloxy-1,3-benzothiazol-3-ium?
The IUPAC name of 3-benzyl-2-propan-2-yloxy-1,3-benzothiazol-3-ium (CID 139744251) is 3-benzyl-2-propan-2-yloxy-1,3-benzothiazol-3-ium.
What is the SMILES notation for 3-benzyl-2-propan-2-yloxy-1,3-benzothiazol-3-ium?
The canonical SMILES for 3-benzyl-2-propan-2-yloxy-1,3-benzothiazol-3-ium is CC(C)Oc1sc2ccccc2[n+]1Cc1ccccc1.
What is the InChIKey of 3-benzyl-2-propan-2-yloxy-1,3-benzothiazol-3-ium?
The InChIKey is UDDGPRKUBXGSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18NOS/c1-13(2)19-17-18(12-14-8-4-3-5-9-14)15-10-6-7-11-16(15)20-17/h3-11,13H,12H2,1-2H3/q+1.
What are the key properties of 3-benzyl-2-propan-2-yloxy-1,3-benzothiazol-3-ium?
3-benzyl-2-propan-2-yloxy-1,3-benzothiazol-3-ium has a molecular weight of 284.40 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-propan-2-yloxy-1,3-benzothiazol-3-ium is sourced from PubChem (CID 139744251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).