N-(2-amino-2-hydroxyimino-1-phenylethyl)-1,1-dioxothiolane-3-carboxamide

C13H17N3O4S — CID 77050060

IUPACN-(2-amino-2-hydroxyimino-1-phenylethyl)-1,1-dioxothiolane-3-carboxamide
SMILESNC(=NO)C(NC(=O)C1CCS(=O)(=O)C1)c1ccccc1
InChIInChI=1S/C13H17N3O4S/c14-12(16-18)11(9-4-2-1-3-5-9)15-13(17)10-6-7-21(19,20)8-10/h1-5,10-11,18H,6-8H2,(H2,14,16)(H,15,17)
InChIKeyJRYPTMLHXPRCOR-UHFFFAOYSA-N
MW311.36 g/mol
LogP0.03
Rot. Bonds4

About N-(2-amino-2-hydroxyimino-1-phenylethyl)-1,1-dioxothiolane-3-carboxamide

N-(2-amino-2-hydroxyimino-1-phenylethyl)-1,1-dioxothiolane-3-carboxamide (PubChem CID 77050060) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is N-(2-amino-2-hydroxyimino-1-phenylethyl)-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound NameN-(2-amino-2-hydroxyimino-1-phenylethyl)-1,1-dioxothiolane-3-carboxamide
PubChem CID77050060
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC NameN-(2-amino-2-hydroxyimino-1-phenylethyl)-1,1-dioxothiolane-3-carboxamide
SMILESNC(=NO)C(NC(=O)C1CCS(=O)(=O)C1)c1ccccc1
InChIInChI=1S/C13H17N3O4S/c14-12(16-18)11(9-4-2-1-3-5-9)15-13(17)10-6-7-21(19,20)8-10/h1-5,10-11,18H,6-8H2,(H2,14,16)(H,15,17)
InChIKeyJRYPTMLHXPRCOR-UHFFFAOYSA-N
XLogP0.03
TPSA121.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R)-N-benzhydryl-1,1-dioxothiolane-3-carboxamide
CID 26691772
1,1-dioxo-N-[phenyl(thiophen-2-yl)methyl]thiolane-3-carboxamide
CID 18090427
N-(2,2-diphenylethyl)-1,1-dioxothiolane-3-carboxamide
CID 134012964
(3R)-N-[(S)-(4-methoxyphenyl)-phenylmethyl]-1,1-dioxothiolane-3-carboxamide
CID 51925015
(3R)-N-[(R)-(4-methoxyphenyl)-phenylmethyl]-1,1-dioxothiolane-3-carboxamide
CID 51925014
(2R)-2-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]-3-phenylpropanoic acid
CID 93306016
ethyl (2R)-2-[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]-3-phenylpropanoate
CID 94645730
ethyl 2-[(1,1-dioxothiolane-3-carbonyl)amino]-3-phenylpropanoate
CID 47071341
N-(benzhydrylideneamino)-1,1-dioxothiolane-3-carboxamide
CID 134044533
N-[2,2-dimethyl-1-(2-methylphenyl)propyl]-1,1-dioxothiolane-3-carboxamide
CID 75424723
(3R)-N-[(1S)-2,2-dimethyl-1-(2-methylphenyl)propyl]-1,1-dioxothiolane-3-carboxamide
CID 97319936
(3S)-N-[(1S)-2,2-dimethyl-1-(2-methylphenyl)propyl]-1,1-dioxothiolane-3-carboxamide
CID 97319934

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-hydroxyimino-1-phenylethyl)-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of N-(2-amino-2-hydroxyimino-1-phenylethyl)-1,1-dioxothiolane-3-carboxamide (CID 77050060) is N-(2-amino-2-hydroxyimino-1-phenylethyl)-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for N-(2-amino-2-hydroxyimino-1-phenylethyl)-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for N-(2-amino-2-hydroxyimino-1-phenylethyl)-1,1-dioxothiolane-3-carboxamide is NC(=NO)C(NC(=O)C1CCS(=O)(=O)C1)c1ccccc1.
What is the InChIKey of N-(2-amino-2-hydroxyimino-1-phenylethyl)-1,1-dioxothiolane-3-carboxamide?
The InChIKey is JRYPTMLHXPRCOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c14-12(16-18)11(9-4-2-1-3-5-9)15-13(17)10-6-7-21(19,20)8-10/h1-5,10-11,18H,6-8H2,(H2,14,16)(H,15,17).
What are the key properties of N-(2-amino-2-hydroxyimino-1-phenylethyl)-1,1-dioxothiolane-3-carboxamide?
N-(2-amino-2-hydroxyimino-1-phenylethyl)-1,1-dioxothiolane-3-carboxamide has a molecular weight of 311.36 g/mol, XLogP of 0.03, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-hydroxyimino-1-phenylethyl)-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 77050060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).