(2E)-2-iodophosphanyloxyimino-3-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide

C11H11IN5O4PS2 — CID 142468607

IUPAC(2E)-2-iodophosphanyloxyimino-3-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESNS(=O)(=O)c1nnc(NC(=O)/C(Cc2ccccc2)=N/OPI)s1
InChIInChI=1S/C11H11IN5O4PS2/c12-22-21-17-8(6-7-4-2-1-3-5-7)9(18)14-10-15-16-11(23-10)24(13,19)20/h1-5,22H,6H2,(H2,13,19,20)(H,14,15,18)/b17-8+
InChIKeyKZPJDPSXNAMKQA-CAOOACKPSA-N
MW499.25 g/mol
LogP1.68
Rot. Bonds7

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

(2E)-2-iodophosphanyloxyimino-3-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 142468607) has the molecular formula C11H11IN5O4PS2 and a molecular weight of 499.25 g/mol. Its IUPAC name is (2E)-2-iodophosphanyloxyimino-3-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name(2E)-2-iodophosphanyloxyimino-3-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide
PubChem CID142468607
Molecular FormulaC11H11IN5O4PS2
Molecular Weight499.25 g/mol
Exact Mass498.90
IUPAC Name(2E)-2-iodophosphanyloxyimino-3-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESNS(=O)(=O)c1nnc(NC(=O)/C(Cc2ccccc2)=N/OPI)s1
InChIInChI=1S/C11H11IN5O4PS2/c12-22-21-17-8(6-7-4-2-1-3-5-7)9(18)14-10-15-16-11(23-10)24(13,19)20/h1-5,22H,6H2,(H2,13,19,20)(H,14,15,18)/b17-8+
InChIKeyKZPJDPSXNAMKQA-CAOOACKPSA-N
XLogP1.68
TPSA136.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.25
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydroxybenzoic acid;tris(N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide)
CID 139145084
(5-sulfamoyl-1,3,4-thiadiazol-2-yl)carbamothioic S-acid
CID 123430728
2-[2-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propan-2-yl]amino]ethyl]amino]ethylamino]acetic acid
CID 70828588
3-[(2S)-2-amino-3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propyl]indole-1-carboxylic acid
CID 130431642
[2-oxo-2-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]ethyl]azanium bromide
CID 15041395
5-(2-oxo-4-phenylbutyl)-1,3,4-thiadiazole-2-sulfonamide
CID 164980428
2,2-diamino-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide
CID 130452184
3-chloro-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide
CID 54476371
2-[methyl-[(E)-N'-tritylsulfanylcarbamimidoyl]amino]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide
CID 10578927
4-amino-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)butanamide
CID 10015713
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)nonanamide
CID 10722619
4-hydroxy-2-oxo-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)-1H-quinoline-3-carboxamide
CID 54705989

Frequently Asked Questions

What is the IUPAC name of (2E)-2-iodophosphanyloxyimino-3-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of (2E)-2-iodophosphanyloxyimino-3-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide (CID 142468607) is (2E)-2-iodophosphanyloxyimino-3-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for (2E)-2-iodophosphanyloxyimino-3-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for (2E)-2-iodophosphanyloxyimino-3-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide is NS(=O)(=O)c1nnc(NC(=O)/C(Cc2ccccc2)=N/OPI)s1.
What is the InChIKey of (2E)-2-iodophosphanyloxyimino-3-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is KZPJDPSXNAMKQA-CAOOACKPSA-N. The full InChI is InChI=1S/C11H11IN5O4PS2/c12-22-21-17-8(6-7-4-2-1-3-5-7)9(18)14-10-15-16-11(23-10)24(13,19)20/h1-5,22H,6H2,(H2,13,19,20)(H,14,15,18)/b17-8+.
What are the key properties of (2E)-2-iodophosphanyloxyimino-3-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide?
(2E)-2-iodophosphanyloxyimino-3-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 499.25 g/mol, XLogP of 1.68, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-iodophosphanyloxyimino-3-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 142468607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).