[2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate

C19H19NO2S — CID 58291241

IUPAC[2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)Oc1ccccc1-c1nc2ccccc2s1
InChIInChI=1S/C19H19NO2S/c1-4-19(2,3)18(21)22-15-11-7-5-9-13(15)17-20-14-10-6-8-12-16(14)23-17/h5-12H,4H2,1-3H3
InChIKeyKKUINNMCFINFFB-UHFFFAOYSA-N
MW325.43 g/mol
LogP5.30
Rot. Bonds4

About [2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate

[2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate (PubChem CID 58291241) has the molecular formula C19H19NO2S and a molecular weight of 325.43 g/mol. Its IUPAC name is [2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate
PubChem CID58291241
Molecular FormulaC19H19NO2S
Molecular Weight325.43 g/mol
Exact Mass325.11
IUPAC Name[2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)Oc1ccccc1-c1nc2ccccc2s1
InChIInChI=1S/C19H19NO2S/c1-4-19(2,3)18(21)22-15-11-7-5-9-13(15)17-20-14-10-6-8-12-16(14)23-17/h5-12H,4H2,1-3H3
InChIKeyKKUINNMCFINFFB-UHFFFAOYSA-N
XLogP5.30
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.43
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(1,3-benzothiazol-2-yl)phenyl] 2-phenylacetate
CID 7936333
[2-(1,3-benzothiazol-2-yl)phenyl] 2-ethoxypyridine-3-carboxylate
CID 7936346
[2-(1,3-benzothiazol-2-yl)phenyl] naphthalene-2-carboxylate
CID 7936337
[2-(1,3-benzothiazol-2-yl)phenoxy]-trimethylsilane
CID 170680401
2-[2-[[2-(1,3-benzothiazol-2-yl)phenoxy]methoxy]phenyl]-1,3-benzothiazole;zinc
CID 143715432
[2-(1,3-benzothiazol-2-yl)phenyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7936360
2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1,3-benzothiazole
CID 141369709
2-[2-(1,3-benzothiazol-2-yl)phenoxy]-2-fluoroacetic acid
CID 79357409
[2-(1,3-benzothiazol-2-yl)phenyl] 2-acetamido-1,3-thiazole-4-carboxylate
CID 75404025
2-[2-[2-[2-[2-(1,3-benzothiazol-2-yl)phenoxy]ethoxy]ethoxy]phenyl]-1,3-benzothiazole
CID 102361398
(2-ethylphenyl) 2,2-dimethylbutanoate
CID 174752063
[2-(1,3-benzothiazol-2-yl)phenyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 8897195

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate?
The IUPAC name of [2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate (CID 58291241) is [2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate?
The canonical SMILES for [2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)Oc1ccccc1-c1nc2ccccc2s1.
What is the InChIKey of [2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate?
The InChIKey is KKUINNMCFINFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO2S/c1-4-19(2,3)18(21)22-15-11-7-5-9-13(15)17-20-14-10-6-8-12-16(14)23-17/h5-12H,4H2,1-3H3.
What are the key properties of [2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate?
[2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate has a molecular weight of 325.43 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 58291241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).