N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide

C18H26N2O3S — CID 8867511

IUPACN-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
SMILESC/C(=N/NC(=O)C[C@@H]1CCS(=O)(=O)C1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H26N2O3S/c1-13(15-5-7-16(8-6-15)18(2,3)4)19-20-17(21)11-14-9-10-24(22,23)12-14/h5-8,14H,9-12H2,1-4H3,(H,20,21)/b19-13-/t14-/m0/s1
InChIKeyZFDYFZOBCVIWFY-QIQQCEGHSA-N
MW350.48 g/mol
LogP2.65
Rot. Bonds4

About N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide

N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 8867511) has the molecular formula C18H26N2O3S and a molecular weight of 350.48 g/mol. Its IUPAC name is N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
PubChem CID8867511
Molecular FormulaC18H26N2O3S
Molecular Weight350.48 g/mol
Exact Mass350.17
IUPAC NameN-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
SMILESC/C(=N/NC(=O)C[C@@H]1CCS(=O)(=O)C1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H26N2O3S/c1-13(15-5-7-16(8-6-15)18(2,3)4)19-20-17(21)11-14-9-10-24(22,23)12-14/h5-8,14H,9-12H2,1-4H3,(H,20,21)/b19-13-/t14-/m0/s1
InChIKeyZFDYFZOBCVIWFY-QIQQCEGHSA-N
XLogP2.65
TPSA75.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-1-phenylethylideneamino]acetamide
CID 8865960
2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-1-(4-phenylmethoxyphenyl)ethylideneamino]acetamide
CID 8867807
2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-1-(2-methoxy-5-methylphenyl)ethylideneamino]acetamide
CID 8869317
N-[(Z)-1-(2,4-dichloro-5-fluorophenyl)ethylideneamino]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 8868131
2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]acetamide
CID 135776784
N-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 8867249
N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]cyclopropanecarboxamide
CID 6019410
2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 8865692
4-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]benzoic acid
CID 43649099
2-(1,1-dioxothiolan-3-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 17463040
N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-4-phenylbenzohydrazide
CID 42888277
(3R)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-1,1-dioxothiolane-3-carboxamide
CID 135817766

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide (CID 8867511) is N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide is C/C(=N/NC(=O)C[C@@H]1CCS(=O)(=O)C1)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is ZFDYFZOBCVIWFY-QIQQCEGHSA-N. The full InChI is InChI=1S/C18H26N2O3S/c1-13(15-5-7-16(8-6-15)18(2,3)4)19-20-17(21)11-14-9-10-24(22,23)12-14/h5-8,14H,9-12H2,1-4H3,(H,20,21)/b19-13-/t14-/m0/s1.
What are the key properties of N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 350.48 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 8867511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).