N-(6-chloro-1,3-benzothiazol-2-yl)-2-diphenylphosphorylacetamide

C21H16ClN2O2PS — CID 1403046

IUPACN-(6-chloro-1,3-benzothiazol-2-yl)-2-diphenylphosphorylacetamide
SMILESO=C(CP(=O)(c1ccccc1)c1ccccc1)Nc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C21H16ClN2O2PS/c22-15-11-12-18-19(13-15)28-21(23-18)24-20(25)14-27(26,16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-13H,14H2,(H,23,24,25)
InChIKeyDHFRQLMZNKEENT-UHFFFAOYSA-N
MW426.87 g/mol
LogP4.90
Rot. Bonds5

About N-(6-chloro-1,3-benzothiazol-2-yl)-2-diphenylphosphorylacetamide

N-(6-chloro-1,3-benzothiazol-2-yl)-2-diphenylphosphorylacetamide (PubChem CID 1403046) has the molecular formula C21H16ClN2O2PS and a molecular weight of 426.87 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-2-diphenylphosphorylacetamide.

Molecular Properties

Compound NameN-(6-chloro-1,3-benzothiazol-2-yl)-2-diphenylphosphorylacetamide
PubChem CID1403046
Molecular FormulaC21H16ClN2O2PS
Molecular Weight426.87 g/mol
Exact Mass426.04
IUPAC NameN-(6-chloro-1,3-benzothiazol-2-yl)-2-diphenylphosphorylacetamide
SMILESO=C(CP(=O)(c1ccccc1)c1ccccc1)Nc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C21H16ClN2O2PS/c22-15-11-12-18-19(13-15)28-21(23-18)24-20(25)14-27(26,16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-13H,14H2,(H,23,24,25)
InChIKeyDHFRQLMZNKEENT-UHFFFAOYSA-N
XLogP4.90
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.87
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-2-diphenylphosphorylacetamide?
The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-2-diphenylphosphorylacetamide (CID 1403046) is N-(6-chloro-1,3-benzothiazol-2-yl)-2-diphenylphosphorylacetamide.
What is the SMILES notation for N-(6-chloro-1,3-benzothiazol-2-yl)-2-diphenylphosphorylacetamide?
The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-2-diphenylphosphorylacetamide is O=C(CP(=O)(c1ccccc1)c1ccccc1)Nc1nc2ccc(Cl)cc2s1.
What is the InChIKey of N-(6-chloro-1,3-benzothiazol-2-yl)-2-diphenylphosphorylacetamide?
The InChIKey is DHFRQLMZNKEENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN2O2PS/c22-15-11-12-18-19(13-15)28-21(23-18)24-20(25)14-27(26,16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-13H,14H2,(H,23,24,25).
What are the key properties of N-(6-chloro-1,3-benzothiazol-2-yl)-2-diphenylphosphorylacetamide?
N-(6-chloro-1,3-benzothiazol-2-yl)-2-diphenylphosphorylacetamide has a molecular weight of 426.87 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-1,3-benzothiazol-2-yl)-2-diphenylphosphorylacetamide is sourced from PubChem (CID 1403046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).