(2E)-3-(3-bromophenyl)-2-hydroxyimino-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide

C11H10BrN5O4S2 — CID 155530408

IUPAC(2E)-3-(3-bromophenyl)-2-hydroxyimino-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESNS(=O)(=O)c1nnc(NC(=O)/C(Cc2cccc(Br)c2)=N/O)s1
InChIInChI=1S/C11H10BrN5O4S2/c12-7-3-1-2-6(4-7)5-8(17-19)9(18)14-10-15-16-11(22-10)23(13,20)21/h1-4,19H,5H2,(H2,13,20,21)(H,14,15,18)/b17-8+
InChIKeyDHFYFGKRFYRSEE-CAOOACKPSA-N
MW420.27 g/mol
LogP0.96
Rot. Bonds5

About (2E)-3-(3-bromophenyl)-2-hydroxyimino-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide

(2E)-3-(3-bromophenyl)-2-hydroxyimino-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 155530408) has the molecular formula C11H10BrN5O4S2 and a molecular weight of 420.27 g/mol. Its IUPAC name is (2E)-3-(3-bromophenyl)-2-hydroxyimino-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name(2E)-3-(3-bromophenyl)-2-hydroxyimino-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide
PubChem CID155530408
Molecular FormulaC11H10BrN5O4S2
Molecular Weight420.27 g/mol
Exact Mass418.94
IUPAC Name(2E)-3-(3-bromophenyl)-2-hydroxyimino-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESNS(=O)(=O)c1nnc(NC(=O)/C(Cc2cccc(Br)c2)=N/O)s1
InChIInChI=1S/C11H10BrN5O4S2/c12-7-3-1-2-6(4-7)5-8(17-19)9(18)14-10-15-16-11(22-10)23(13,20)21/h1-4,19H,5H2,(H2,13,20,21)(H,14,15,18)/b17-8+
InChIKeyDHFYFGKRFYRSEE-CAOOACKPSA-N
XLogP0.96
TPSA147.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.27
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', '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 (2E)-3-(3-bromophenyl)-2-hydroxyimino-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of (2E)-3-(3-bromophenyl)-2-hydroxyimino-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide (CID 155530408) is (2E)-3-(3-bromophenyl)-2-hydroxyimino-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for (2E)-3-(3-bromophenyl)-2-hydroxyimino-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for (2E)-3-(3-bromophenyl)-2-hydroxyimino-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide is NS(=O)(=O)c1nnc(NC(=O)/C(Cc2cccc(Br)c2)=N/O)s1.
What is the InChIKey of (2E)-3-(3-bromophenyl)-2-hydroxyimino-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is DHFYFGKRFYRSEE-CAOOACKPSA-N. The full InChI is InChI=1S/C11H10BrN5O4S2/c12-7-3-1-2-6(4-7)5-8(17-19)9(18)14-10-15-16-11(22-10)23(13,20)21/h1-4,19H,5H2,(H2,13,20,21)(H,14,15,18)/b17-8+.
What are the key properties of (2E)-3-(3-bromophenyl)-2-hydroxyimino-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide?
(2E)-3-(3-bromophenyl)-2-hydroxyimino-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 420.27 g/mol, XLogP of 0.96, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-(3-bromophenyl)-2-hydroxyimino-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 155530408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).