N-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide

C14H15ClN2O5S — CID 8869389

IUPACN-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
SMILESO=C(C[C@H]1CCS(=O)(=O)C1)N/N=C\c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C14H15ClN2O5S/c15-11-3-10(4-12-14(11)22-8-21-12)6-16-17-13(18)5-9-1-2-23(19,20)7-9/h3-4,6,9H,1-2,5,7-8H2,(H,17,18)/b16-6-/t9-/m1/s1
InChIKeyASBXEYGVPXHJIM-DYCBTQOFSA-N
MW358.80 g/mol
LogP1.34
Rot. Bonds4

About N-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide

N-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 8869389) has the molecular formula C14H15ClN2O5S and a molecular weight of 358.80 g/mol. Its IUPAC name is N-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
PubChem CID8869389
Molecular FormulaC14H15ClN2O5S
Molecular Weight358.80 g/mol
Exact Mass358.04
IUPAC NameN-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
SMILESO=C(C[C@H]1CCS(=O)(=O)C1)N/N=C\c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C14H15ClN2O5S/c15-11-3-10(4-12-14(11)22-8-21-12)6-16-17-13(18)5-9-1-2-23(19,20)7-9/h3-4,6,9H,1-2,5,7-8H2,(H,17,18)/b16-6-/t9-/m1/s1
InChIKeyASBXEYGVPXHJIM-DYCBTQOFSA-N
XLogP1.34
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.80
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 135776796
N-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-3-methylbutanamide
CID 9154143
N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 8865973
2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 8865692
2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]acetamide
CID 8867086
N-[(Z)-[3-(4-chlorophenoxy)phenyl]methylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 8865376
2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide
CID 8865429
N-(1,3-benzodioxol-5-yl)-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 9042682
2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 8866837
2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-(2-methoxyphenyl)methylideneamino]acetamide
CID 8866772
2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 8866124
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-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of N-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide (CID 8869389) is N-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for N-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for N-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide is O=C(C[C@H]1CCS(=O)(=O)C1)N/N=C\c1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of N-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is ASBXEYGVPXHJIM-DYCBTQOFSA-N. The full InChI is InChI=1S/C14H15ClN2O5S/c15-11-3-10(4-12-14(11)22-8-21-12)6-16-17-13(18)5-9-1-2-23(19,20)7-9/h3-4,6,9H,1-2,5,7-8H2,(H,17,18)/b16-6-/t9-/m1/s1.
What are the key properties of N-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
N-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 358.80 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 8869389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).