N-[4-(2-amino-2-hydroxyiminoethyl)phenyl]thiadiazole-5-carboxamide

C11H11N5O2S — CID 77060431

IUPACN-[4-(2-amino-2-hydroxyiminoethyl)phenyl]thiadiazole-5-carboxamide
SMILESNC(Cc1ccc(NC(=O)c2cnns2)cc1)=NO
InChIInChI=1S/C11H11N5O2S/c12-10(15-18)5-7-1-3-8(4-2-7)14-11(17)9-6-13-16-19-9/h1-4,6,18H,5H2,(H2,12,15)(H,14,17)
InChIKeyHXNFWMCZCCIBCT-UHFFFAOYSA-N
MW277.31 g/mol
LogP1.08
Rot. Bonds4

About N-[4-(2-amino-2-hydroxyiminoethyl)phenyl]thiadiazole-5-carboxamide

N-[4-(2-amino-2-hydroxyiminoethyl)phenyl]thiadiazole-5-carboxamide (PubChem CID 77060431) has the molecular formula C11H11N5O2S and a molecular weight of 277.31 g/mol. Its IUPAC name is N-[4-(2-amino-2-hydroxyiminoethyl)phenyl]thiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(2-amino-2-hydroxyiminoethyl)phenyl]thiadiazole-5-carboxamide
PubChem CID77060431
Molecular FormulaC11H11N5O2S
Molecular Weight277.31 g/mol
Exact Mass277.06
IUPAC NameN-[4-(2-amino-2-hydroxyiminoethyl)phenyl]thiadiazole-5-carboxamide
SMILESNC(Cc1ccc(NC(=O)c2cnns2)cc1)=NO
InChIInChI=1S/C11H11N5O2S/c12-10(15-18)5-7-1-3-8(4-2-7)14-11(17)9-6-13-16-19-9/h1-4,6,18H,5H2,(H2,12,15)(H,14,17)
InChIKeyHXNFWMCZCCIBCT-UHFFFAOYSA-N
XLogP1.08
TPSA113.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-amino-2-hydroxyiminoethyl)phenyl]thiadiazole-5-carboxamide?
The IUPAC name of N-[4-(2-amino-2-hydroxyiminoethyl)phenyl]thiadiazole-5-carboxamide (CID 77060431) is N-[4-(2-amino-2-hydroxyiminoethyl)phenyl]thiadiazole-5-carboxamide.
What is the SMILES notation for N-[4-(2-amino-2-hydroxyiminoethyl)phenyl]thiadiazole-5-carboxamide?
The canonical SMILES for N-[4-(2-amino-2-hydroxyiminoethyl)phenyl]thiadiazole-5-carboxamide is NC(Cc1ccc(NC(=O)c2cnns2)cc1)=NO.
What is the InChIKey of N-[4-(2-amino-2-hydroxyiminoethyl)phenyl]thiadiazole-5-carboxamide?
The InChIKey is HXNFWMCZCCIBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O2S/c12-10(15-18)5-7-1-3-8(4-2-7)14-11(17)9-6-13-16-19-9/h1-4,6,18H,5H2,(H2,12,15)(H,14,17).
What are the key properties of N-[4-(2-amino-2-hydroxyiminoethyl)phenyl]thiadiazole-5-carboxamide?
N-[4-(2-amino-2-hydroxyiminoethyl)phenyl]thiadiazole-5-carboxamide has a molecular weight of 277.31 g/mol, XLogP of 1.08, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-amino-2-hydroxyiminoethyl)phenyl]thiadiazole-5-carboxamide is sourced from PubChem (CID 77060431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).