[5-benzamido-2-(1,3-benzothiazol-2-yl)phenyl] benzoate

C27H18N2O3S — CID 3120642

IUPAC[5-benzamido-2-(1,3-benzothiazol-2-yl)phenyl] benzoate
SMILESO=C(Nc1ccc(-c2nc3ccccc3s2)c(OC(=O)c2ccccc2)c1)c1ccccc1
InChIInChI=1S/C27H18N2O3S/c30-25(18-9-3-1-4-10-18)28-20-15-16-21(26-29-22-13-7-8-14-24(22)33-26)23(17-20)32-27(31)19-11-5-2-6-12-19/h1-17H,(H,28,30)
InChIKeyJZRUNVXEEVOSAV-UHFFFAOYSA-N
MW450.52 g/mol
LogP6.43
Rot. Bonds5

About [5-benzamido-2-(1,3-benzothiazol-2-yl)phenyl] benzoate

[5-benzamido-2-(1,3-benzothiazol-2-yl)phenyl] benzoate (PubChem CID 3120642) has the molecular formula C27H18N2O3S and a molecular weight of 450.52 g/mol. Its IUPAC name is [5-benzamido-2-(1,3-benzothiazol-2-yl)phenyl] benzoate.

Molecular Properties

Compound Name[5-benzamido-2-(1,3-benzothiazol-2-yl)phenyl] benzoate
PubChem CID3120642
Molecular FormulaC27H18N2O3S
Molecular Weight450.52 g/mol
Exact Mass450.10
IUPAC Name[5-benzamido-2-(1,3-benzothiazol-2-yl)phenyl] benzoate
SMILESO=C(Nc1ccc(-c2nc3ccccc3s2)c(OC(=O)c2ccccc2)c1)c1ccccc1
InChIInChI=1S/C27H18N2O3S/c30-25(18-9-3-1-4-10-18)28-20-15-16-21(26-29-22-13-7-8-14-24(22)33-26)23(17-20)32-27(31)19-11-5-2-6-12-19/h1-17H,(H,28,30)
InChIKeyJZRUNVXEEVOSAV-UHFFFAOYSA-N
XLogP6.43
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.52
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-benzamido-2-(1,3-benzothiazol-2-yl)phenyl] benzoate?
The IUPAC name of [5-benzamido-2-(1,3-benzothiazol-2-yl)phenyl] benzoate (CID 3120642) is [5-benzamido-2-(1,3-benzothiazol-2-yl)phenyl] benzoate.
What is the SMILES notation for [5-benzamido-2-(1,3-benzothiazol-2-yl)phenyl] benzoate?
The canonical SMILES for [5-benzamido-2-(1,3-benzothiazol-2-yl)phenyl] benzoate is O=C(Nc1ccc(-c2nc3ccccc3s2)c(OC(=O)c2ccccc2)c1)c1ccccc1.
What is the InChIKey of [5-benzamido-2-(1,3-benzothiazol-2-yl)phenyl] benzoate?
The InChIKey is JZRUNVXEEVOSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N2O3S/c30-25(18-9-3-1-4-10-18)28-20-15-16-21(26-29-22-13-7-8-14-24(22)33-26)23(17-20)32-27(31)19-11-5-2-6-12-19/h1-17H,(H,28,30).
What are the key properties of [5-benzamido-2-(1,3-benzothiazol-2-yl)phenyl] benzoate?
[5-benzamido-2-(1,3-benzothiazol-2-yl)phenyl] benzoate has a molecular weight of 450.52 g/mol, XLogP of 6.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-benzamido-2-(1,3-benzothiazol-2-yl)phenyl] benzoate is sourced from PubChem (CID 3120642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).