2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide

C12H15N3O3S — CID 8865429

IUPAC2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide
SMILESO=C(C[C@@H]1CCS(=O)(=O)C1)N/N=C\c1cccnc1
InChIInChI=1S/C12H15N3O3S/c16-12(6-10-3-5-19(17,18)9-10)15-14-8-11-2-1-4-13-7-11/h1-2,4,7-8,10H,3,5-6,9H2,(H,15,16)/b14-8-/t10-/m0/s1
InChIKeySEBLNVMCMBOQGH-WULZRQGASA-N
MW281.34 g/mol
LogP0.36
Rot. Bonds4

About 2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide

2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide (PubChem CID 8865429) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is 2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide.

Molecular Properties

Compound Name2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide
PubChem CID8865429
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Name2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide
SMILESO=C(C[C@@H]1CCS(=O)(=O)C1)N/N=C\c1cccnc1
InChIInChI=1S/C12H15N3O3S/c16-12(6-10-3-5-19(17,18)9-10)15-14-8-11-2-1-4-13-7-11/h1-2,4,7-8,10H,3,5-6,9H2,(H,15,16)/b14-8-/t10-/m0/s1
InChIKeySEBLNVMCMBOQGH-WULZRQGASA-N
XLogP0.36
TPSA88.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 50.36
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-[(3S)-1,1-dioxothiolan-3-yl]-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 8865692
N-[(Z)-[3-(4-chlorophenoxy)phenyl]methylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 8865376
2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide
CID 8866343
N,N'-bis(pyridin-3-ylmethylideneamino)pentanediamide
CID 4208581
2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 8866837
N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-(1,1-dioxothiolan-3-yl)acetamide
CID 84858367
N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 8865973
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
2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]acetamide
CID 8867086
N-[(Z)-(5-bromo-2-fluorophenyl)methylideneamino]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 8868499
2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-(pyridin-3-ylmethylideneamino)acetamide
CID 3787566

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide?
The IUPAC name of 2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide (CID 8865429) is 2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide.
What is the SMILES notation for 2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide?
The canonical SMILES for 2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide is O=C(C[C@@H]1CCS(=O)(=O)C1)N/N=C\c1cccnc1.
What is the InChIKey of 2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide?
The InChIKey is SEBLNVMCMBOQGH-WULZRQGASA-N. The full InChI is InChI=1S/C12H15N3O3S/c16-12(6-10-3-5-19(17,18)9-10)15-14-8-11-2-1-4-13-7-11/h1-2,4,7-8,10H,3,5-6,9H2,(H,15,16)/b14-8-/t10-/m0/s1.
What are the key properties of 2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide?
2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide has a molecular weight of 281.34 g/mol, XLogP of 0.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide is sourced from PubChem (CID 8865429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).