[4-[[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]carbamoyl]phenyl] benzoate

C21H15N3O5S — CID 71296518

IUPAC[4-[[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]carbamoyl]phenyl] benzoate
SMILESO=C(NNC1=NS(=O)(=O)c2ccccc21)c1ccc(OC(=O)c2ccccc2)cc1
InChIInChI=1S/C21H15N3O5S/c25-20(23-22-19-17-8-4-5-9-18(17)30(27,28)24-19)14-10-12-16(13-11-14)29-21(26)15-6-2-1-3-7-15/h1-13H,(H,22,24)(H,23,25)
InChIKeyNIRGRWYGKPXGHP-UHFFFAOYSA-N
MW421.43 g/mol
LogP2.29
Rot. Bonds3

About [4-[[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]carbamoyl]phenyl] benzoate

[4-[[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]carbamoyl]phenyl] benzoate (PubChem CID 71296518) has the molecular formula C21H15N3O5S and a molecular weight of 421.43 g/mol. Its IUPAC name is [4-[[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]carbamoyl]phenyl] benzoate.

Molecular Properties

Compound Name[4-[[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]carbamoyl]phenyl] benzoate
PubChem CID71296518
Molecular FormulaC21H15N3O5S
Molecular Weight421.43 g/mol
Exact Mass421.07
IUPAC Name[4-[[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]carbamoyl]phenyl] benzoate
SMILESO=C(NNC1=NS(=O)(=O)c2ccccc21)c1ccc(OC(=O)c2ccccc2)cc1
InChIInChI=1S/C21H15N3O5S/c25-20(23-22-19-17-8-4-5-9-18(17)30(27,28)24-19)14-10-12-16(13-11-14)29-21(26)15-6-2-1-3-7-15/h1-13H,(H,22,24)(H,23,25)
InChIKeyNIRGRWYGKPXGHP-UHFFFAOYSA-N
XLogP2.29
TPSA113.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]carbamoyl]phenyl] benzoate?
The IUPAC name of [4-[[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]carbamoyl]phenyl] benzoate (CID 71296518) is [4-[[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]carbamoyl]phenyl] benzoate.
What is the SMILES notation for [4-[[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]carbamoyl]phenyl] benzoate?
The canonical SMILES for [4-[[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]carbamoyl]phenyl] benzoate is O=C(NNC1=NS(=O)(=O)c2ccccc21)c1ccc(OC(=O)c2ccccc2)cc1.
What is the InChIKey of [4-[[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]carbamoyl]phenyl] benzoate?
The InChIKey is NIRGRWYGKPXGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O5S/c25-20(23-22-19-17-8-4-5-9-18(17)30(27,28)24-19)14-10-12-16(13-11-14)29-21(26)15-6-2-1-3-7-15/h1-13H,(H,22,24)(H,23,25).
What are the key properties of [4-[[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]carbamoyl]phenyl] benzoate?
[4-[[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]carbamoyl]phenyl] benzoate has a molecular weight of 421.43 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]carbamoyl]phenyl] benzoate is sourced from PubChem (CID 71296518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).