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

C24H15NO2S — CID 7936337

IUPAC[2-(1,3-benzothiazol-2-yl)phenyl] naphthalene-2-carboxylate
SMILESO=C(Oc1ccccc1-c1nc2ccccc2s1)c1ccc2ccccc2c1
InChIInChI=1S/C24H15NO2S/c26-24(18-14-13-16-7-1-2-8-17(16)15-18)27-21-11-5-3-9-19(21)23-25-20-10-4-6-12-22(20)28-23/h1-15H
InChIKeyIXJWXKBKFYZSDP-UHFFFAOYSA-N
MW381.46 g/mol
LogP6.34
Rot. Bonds3

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

[2-(1,3-benzothiazol-2-yl)phenyl] naphthalene-2-carboxylate (PubChem CID 7936337) has the molecular formula C24H15NO2S and a molecular weight of 381.46 g/mol. Its IUPAC name is [2-(1,3-benzothiazol-2-yl)phenyl] naphthalene-2-carboxylate.

Molecular Properties

Compound Name[2-(1,3-benzothiazol-2-yl)phenyl] naphthalene-2-carboxylate
PubChem CID7936337
Molecular FormulaC24H15NO2S
Molecular Weight381.46 g/mol
Exact Mass381.08
IUPAC Name[2-(1,3-benzothiazol-2-yl)phenyl] naphthalene-2-carboxylate
SMILESO=C(Oc1ccccc1-c1nc2ccccc2s1)c1ccc2ccccc2c1
InChIInChI=1S/C24H15NO2S/c26-24(18-14-13-16-7-1-2-8-17(16)15-18)27-21-11-5-3-9-19(21)23-25-20-10-4-6-12-22(20)28-23/h1-15H
InChIKeyIXJWXKBKFYZSDP-UHFFFAOYSA-N
XLogP6.34
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.46
LogP ≤ 56.34
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

N-[2-(1,3-benzothiazol-2-yl)phenyl]naphthalene-2-carboxamide
CID 3839053
[2-(1,3-benzothiazol-2-yl)phenyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 8897195
[2-(1,3-benzothiazol-2-yl)phenyl] 2-phenylacetate
CID 7936333
[2-(1,3-benzothiazol-2-yl)phenyl] 2-diphenylphosphanylbenzoate
CID 122207005
[2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate
CID 58291241
[2-(1,3-benzothiazol-2-yl)phenyl] 2-acetamido-1,3-thiazole-4-carboxylate
CID 75404025
[2-(1,3-benzothiazol-2-yl)phenyl] 2-ethoxypyridine-3-carboxylate
CID 7936346
[2,7-bis(1,3-benzothiazol-2-yl)-6-benzoyloxy-9,9-dimethylfluoren-3-yl] benzoate
CID 169290014
[2-(1,3-benzothiazol-2-yl)-5-[(3-methylbenzoyl)amino]phenyl] 3-methylbenzoate
CID 3544974
N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]naphthalene-2-carboxamide
CID 17318496
[2-(1,3-benzothiazol-2-yl)phenyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7936360
2-[2-(1,3-benzothiazol-2-yl)phenoxy]-2-fluoroacetic acid
CID 79357409

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzothiazol-2-yl)phenyl] naphthalene-2-carboxylate?
The IUPAC name of [2-(1,3-benzothiazol-2-yl)phenyl] naphthalene-2-carboxylate (CID 7936337) is [2-(1,3-benzothiazol-2-yl)phenyl] naphthalene-2-carboxylate.
What is the SMILES notation for [2-(1,3-benzothiazol-2-yl)phenyl] naphthalene-2-carboxylate?
The canonical SMILES for [2-(1,3-benzothiazol-2-yl)phenyl] naphthalene-2-carboxylate is O=C(Oc1ccccc1-c1nc2ccccc2s1)c1ccc2ccccc2c1.
What is the InChIKey of [2-(1,3-benzothiazol-2-yl)phenyl] naphthalene-2-carboxylate?
The InChIKey is IXJWXKBKFYZSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15NO2S/c26-24(18-14-13-16-7-1-2-8-17(16)15-18)27-21-11-5-3-9-19(21)23-25-20-10-4-6-12-22(20)28-23/h1-15H.
What are the key properties of [2-(1,3-benzothiazol-2-yl)phenyl] naphthalene-2-carboxylate?
[2-(1,3-benzothiazol-2-yl)phenyl] naphthalene-2-carboxylate has a molecular weight of 381.46 g/mol, XLogP of 6.34, 3 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] naphthalene-2-carboxylate is sourced from PubChem (CID 7936337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).