(2S)-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-hydroxy-2-phenylacetamide

C16H13ClN2O4 — CID 831213

IUPAC(2S)-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-hydroxy-2-phenylacetamide
SMILESO=C(NN=Cc1cc2c(cc1Cl)OCO2)[C@@H](O)c1ccccc1
InChIInChI=1S/C16H13ClN2O4/c17-12-7-14-13(22-9-23-14)6-11(12)8-18-19-16(21)15(20)10-4-2-1-3-5-10/h1-8,15,20H,9H2,(H,19,21)/t15-/m0/s1
InChIKeyGLSFRISXRPXMNB-HNNXBMFYSA-N
MW332.74 g/mol
LogP2.25
Rot. Bonds4

About (2S)-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-hydroxy-2-phenylacetamide

(2S)-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-hydroxy-2-phenylacetamide (PubChem CID 831213) has the molecular formula C16H13ClN2O4 and a molecular weight of 332.74 g/mol. Its IUPAC name is (2S)-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-hydroxy-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-hydroxy-2-phenylacetamide
PubChem CID831213
Molecular FormulaC16H13ClN2O4
Molecular Weight332.74 g/mol
Exact Mass332.06
IUPAC Name(2S)-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-hydroxy-2-phenylacetamide
SMILESO=C(NN=Cc1cc2c(cc1Cl)OCO2)[C@@H](O)c1ccccc1
InChIInChI=1S/C16H13ClN2O4/c17-12-7-14-13(22-9-23-14)6-11(12)8-18-19-16(21)15(20)10-4-2-1-3-5-10/h1-8,15,20H,9H2,(H,19,21)/t15-/m0/s1
InChIKeyGLSFRISXRPXMNB-HNNXBMFYSA-N
XLogP2.25
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.74
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylacetamide
CID 5332602
(2R)-2-hydroxy-N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-phenylacetamide
CID 135674788
(1R)-N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide
CID 5456388
2-(1,3-benzodioxol-5-yl)-N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
CID 126055349
3,4-dichloro-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 1001986
N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-(3,4-dimethylphenyl)acetamide
CID 5425784
N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-5-propan-2-ylthiophene-3-carboxamide
CID 4290907
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
CID 4506829
2-hydroxy-N-[(E)-(2-hydroxy-5-phenyldiazenylphenyl)methylideneamino]-2-phenylacetamide
CID 135504378
N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-methoxyanilino)acetamide
CID 1272919
2-hydroxy-N-[(2-hydroxy-5-iodophenyl)methylideneamino]-2-phenylacetamide
CID 3909034
(2R)-2-hydroxy-N-[(Z)-(2-hydroxy-4-methylphenyl)methylideneamino]-2-phenylacetamide
CID 136912785

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-hydroxy-2-phenylacetamide?
The IUPAC name of (2S)-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-hydroxy-2-phenylacetamide (CID 831213) is (2S)-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-hydroxy-2-phenylacetamide.
What is the SMILES notation for (2S)-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-hydroxy-2-phenylacetamide?
The canonical SMILES for (2S)-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-hydroxy-2-phenylacetamide is O=C(NN=Cc1cc2c(cc1Cl)OCO2)[C@@H](O)c1ccccc1.
What is the InChIKey of (2S)-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-hydroxy-2-phenylacetamide?
The InChIKey is GLSFRISXRPXMNB-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H13ClN2O4/c17-12-7-14-13(22-9-23-14)6-11(12)8-18-19-16(21)15(20)10-4-2-1-3-5-10/h1-8,15,20H,9H2,(H,19,21)/t15-/m0/s1.
What are the key properties of (2S)-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-hydroxy-2-phenylacetamide?
(2S)-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-hydroxy-2-phenylacetamide has a molecular weight of 332.74 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-hydroxy-2-phenylacetamide is sourced from PubChem (CID 831213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).