N-[(Z)-[3-(4-chlorophenoxy)phenyl]methylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide

C19H19ClN2O4S — CID 8865376

IUPACN-[(Z)-[3-(4-chlorophenoxy)phenyl]methylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
SMILESO=C(C[C@@H]1CCS(=O)(=O)C1)N/N=C\c1cccc(Oc2ccc(Cl)cc2)c1
InChIInChI=1S/C19H19ClN2O4S/c20-16-4-6-17(7-5-16)26-18-3-1-2-14(10-18)12-21-22-19(23)11-15-8-9-27(24,25)13-15/h1-7,10,12,15H,8-9,11,13H2,(H,22,23)/b21-12-/t15-/m0/s1
InChIKeySWEVRIFLJSLPQW-RANIVTSPSA-N
MW406.89 g/mol
LogP3.41
Rot. Bonds6

About N-[(Z)-[3-(4-chlorophenoxy)phenyl]methylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide

N-[(Z)-[3-(4-chlorophenoxy)phenyl]methylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 8865376) has the molecular formula C19H19ClN2O4S and a molecular weight of 406.89 g/mol. Its IUPAC name is N-[(Z)-[3-(4-chlorophenoxy)phenyl]methylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(Z)-[3-(4-chlorophenoxy)phenyl]methylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
PubChem CID8865376
Molecular FormulaC19H19ClN2O4S
Molecular Weight406.89 g/mol
Exact Mass406.08
IUPAC NameN-[(Z)-[3-(4-chlorophenoxy)phenyl]methylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
SMILESO=C(C[C@@H]1CCS(=O)(=O)C1)N/N=C\c1cccc(Oc2ccc(Cl)cc2)c1
InChIInChI=1S/C19H19ClN2O4S/c20-16-4-6-17(7-5-16)26-18-3-1-2-14(10-18)12-21-22-19(23)11-15-8-9-27(24,25)13-15/h1-7,10,12,15H,8-9,11,13H2,(H,22,23)/b21-12-/t15-/m0/s1
InChIKeySWEVRIFLJSLPQW-RANIVTSPSA-N
XLogP3.41
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.89
LogP ≤ 53.41
H-Bond Donors ≤ 51
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

2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide
CID 8865429
2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 8866837
N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 8865973
[(Z)-[3-(4-chlorophenoxy)phenyl]methylideneamino]urea
CID 9017296
(E)-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-(3-phenoxyphenyl)prop-2-enehydrazide
CID 8939937
(E)-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-(3-phenoxyphenyl)prop-2-enehydrazide
CID 8939941
2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 8865692
N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 135776796
N-[(Z)-(5-bromo-2-fluorophenyl)methylideneamino]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 8868499
2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide
CID 8866343
N-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 8869389
N-[(Z)-[3-(4-chlorophenoxy)phenyl]methylideneamino]-2-(2-oxo-1-pyridinyl)acetamide
CID 8882819

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[3-(4-chlorophenoxy)phenyl]methylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of N-[(Z)-[3-(4-chlorophenoxy)phenyl]methylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide (CID 8865376) is N-[(Z)-[3-(4-chlorophenoxy)phenyl]methylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for N-[(Z)-[3-(4-chlorophenoxy)phenyl]methylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for N-[(Z)-[3-(4-chlorophenoxy)phenyl]methylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide is O=C(C[C@@H]1CCS(=O)(=O)C1)N/N=C\c1cccc(Oc2ccc(Cl)cc2)c1.
What is the InChIKey of N-[(Z)-[3-(4-chlorophenoxy)phenyl]methylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is SWEVRIFLJSLPQW-RANIVTSPSA-N. The full InChI is InChI=1S/C19H19ClN2O4S/c20-16-4-6-17(7-5-16)26-18-3-1-2-14(10-18)12-21-22-19(23)11-15-8-9-27(24,25)13-15/h1-7,10,12,15H,8-9,11,13H2,(H,22,23)/b21-12-/t15-/m0/s1.
What are the key properties of N-[(Z)-[3-(4-chlorophenoxy)phenyl]methylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
N-[(Z)-[3-(4-chlorophenoxy)phenyl]methylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 406.89 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[3-(4-chlorophenoxy)phenyl]methylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 8865376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).