N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide

C14H17ClN2O5S — CID 135776796

IUPACN-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
SMILESCOc1cc(/C=N/NC(=O)C[C@@H]2CCS(=O)(=O)C2)cc(Cl)c1O
InChIInChI=1S/C14H17ClN2O5S/c1-22-12-5-10(4-11(15)14(12)19)7-16-17-13(18)6-9-2-3-23(20,21)8-9/h4-5,7,9,19H,2-3,6,8H2,1H3,(H,17,18)/b16-7+/t9-/m0/s1
InChIKeyFOHBKZQLXUFBLE-UVSFYCKTSA-N
MW360.82 g/mol
LogP1.33
Rot. Bonds5

About N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide

N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 135776796) has the molecular formula C14H17ClN2O5S and a molecular weight of 360.82 g/mol. Its IUPAC name is N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
PubChem CID135776796
Molecular FormulaC14H17ClN2O5S
Molecular Weight360.82 g/mol
Exact Mass360.05
IUPAC NameN-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
SMILESCOc1cc(/C=N/NC(=O)C[C@@H]2CCS(=O)(=O)C2)cc(Cl)c1O
InChIInChI=1S/C14H17ClN2O5S/c1-22-12-5-10(4-11(15)14(12)19)7-16-17-13(18)6-9-2-3-23(20,21)8-9/h4-5,7,9,19H,2-3,6,8H2,1H3,(H,17,18)/b16-7+/t9-/m0/s1
InChIKeyFOHBKZQLXUFBLE-UVSFYCKTSA-N
XLogP1.33
TPSA105.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.82
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 8867304
N-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 8869389
2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-(2-methoxyphenyl)methylideneamino]acetamide
CID 8866772
N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 8865973
N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide
CID 136816633
N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-(2,4-dichlorophenoxy)butanamide
CID 135609327
N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
CID 136661481
2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 8866837
2,4-dichloro-N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
CID 137131275
(3S)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,1-dioxothiolane-3-carboxamide
CID 135817775
2-(4-chlorophenyl)-N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide
CID 136789448
N-[(Z)-(5-bromo-2-fluorophenyl)methylideneamino]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 8868499

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide (CID 135776796) is N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide is COc1cc(/C=N/NC(=O)C[C@@H]2CCS(=O)(=O)C2)cc(Cl)c1O.
What is the InChIKey of N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is FOHBKZQLXUFBLE-UVSFYCKTSA-N. The full InChI is InChI=1S/C14H17ClN2O5S/c1-22-12-5-10(4-11(15)14(12)19)7-16-17-13(18)6-9-2-3-23(20,21)8-9/h4-5,7,9,19H,2-3,6,8H2,1H3,(H,17,18)/b16-7+/t9-/m0/s1.
What are the key properties of N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 360.82 g/mol, XLogP of 1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 135776796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).