[3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] 2-chloro-2-phenylacetate

C21H15ClN2O4S — CID 21213578

IUPAC[3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] 2-chloro-2-phenylacetate
SMILESO=C(Oc1cccc(NC2=NS(=O)(=O)c3ccccc32)c1)C(Cl)c1ccccc1
InChIInChI=1S/C21H15ClN2O4S/c22-19(14-7-2-1-3-8-14)21(25)28-16-10-6-9-15(13-16)23-20-17-11-4-5-12-18(17)29(26,27)24-20/h1-13,19H,(H,23,24)
InChIKeyKHNIAGKKSTYRCO-UHFFFAOYSA-N
MW426.88 g/mol
LogP4.13
Rot. Bonds4

About [3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] 2-chloro-2-phenylacetate

[3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] 2-chloro-2-phenylacetate (PubChem CID 21213578) has the molecular formula C21H15ClN2O4S and a molecular weight of 426.88 g/mol. Its IUPAC name is [3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] 2-chloro-2-phenylacetate.

Molecular Properties

Compound Name[3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] 2-chloro-2-phenylacetate
PubChem CID21213578
Molecular FormulaC21H15ClN2O4S
Molecular Weight426.88 g/mol
Exact Mass426.04
IUPAC Name[3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] 2-chloro-2-phenylacetate
SMILESO=C(Oc1cccc(NC2=NS(=O)(=O)c3ccccc32)c1)C(Cl)c1ccccc1
InChIInChI=1S/C21H15ClN2O4S/c22-19(14-7-2-1-3-8-14)21(25)28-16-10-6-9-15(13-16)23-20-17-11-4-5-12-18(17)29(26,27)24-20/h1-13,19H,(H,23,24)
InChIKeyKHNIAGKKSTYRCO-UHFFFAOYSA-N
XLogP4.13
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.88
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] 2-chloro-2-phenylacetate?
The IUPAC name of [3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] 2-chloro-2-phenylacetate (CID 21213578) is [3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] 2-chloro-2-phenylacetate.
What is the SMILES notation for [3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] 2-chloro-2-phenylacetate?
The canonical SMILES for [3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] 2-chloro-2-phenylacetate is O=C(Oc1cccc(NC2=NS(=O)(=O)c3ccccc32)c1)C(Cl)c1ccccc1.
What is the InChIKey of [3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] 2-chloro-2-phenylacetate?
The InChIKey is KHNIAGKKSTYRCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2O4S/c22-19(14-7-2-1-3-8-14)21(25)28-16-10-6-9-15(13-16)23-20-17-11-4-5-12-18(17)29(26,27)24-20/h1-13,19H,(H,23,24).
What are the key properties of [3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] 2-chloro-2-phenylacetate?
[3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] 2-chloro-2-phenylacetate has a molecular weight of 426.88 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] 2-chloro-2-phenylacetate is sourced from PubChem (CID 21213578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).