3-[(E)-N-hydroxy-C-[(3-iodo-4-methylphenyl)methyl]carbonimidoyl]-4-[2-(sulfamoylamino)ethylsulfanyl]-1,2,5-oxadiazole

C13H16IN5O4S2 — CID 172953954

IUPAC3-[(E)-N-hydroxy-C-[(3-iodo-4-methylphenyl)methyl]carbonimidoyl]-4-[2-(sulfamoylamino)ethylsulfanyl]-1,2,5-oxadiazole
SMILESCc1ccc(C/C(=N\O)c2nonc2SCCNS(N)(=O)=O)cc1I
InChIInChI=1S/C13H16IN5O4S2/c1-8-2-3-9(6-10(8)14)7-11(17-20)12-13(19-23-18-12)24-5-4-16-25(15,21)22/h2-3,6,16,20H,4-5,7H2,1H3,(H2,15,21,22)/b17-11+
InChIKeyDYMKLWRITNRLRR-GZTJUZNOSA-N
MW497.34 g/mol
LogP1.29
Rot. Bonds8

About 3-[(E)-N-hydroxy-C-[(3-iodo-4-methylphenyl)methyl]carbonimidoyl]-4-[2-(sulfamoylamino)ethylsulfanyl]-1,2,5-oxadiazole

3-[(E)-N-hydroxy-C-[(3-iodo-4-methylphenyl)methyl]carbonimidoyl]-4-[2-(sulfamoylamino)ethylsulfanyl]-1,2,5-oxadiazole (PubChem CID 172953954) has the molecular formula C13H16IN5O4S2 and a molecular weight of 497.34 g/mol. Its IUPAC name is 3-[(E)-N-hydroxy-C-[(3-iodo-4-methylphenyl)methyl]carbonimidoyl]-4-[2-(sulfamoylamino)ethylsulfanyl]-1,2,5-oxadiazole.

Molecular Properties

Compound Name3-[(E)-N-hydroxy-C-[(3-iodo-4-methylphenyl)methyl]carbonimidoyl]-4-[2-(sulfamoylamino)ethylsulfanyl]-1,2,5-oxadiazole
PubChem CID172953954
Molecular FormulaC13H16IN5O4S2
Molecular Weight497.34 g/mol
Exact Mass496.97
IUPAC Name3-[(E)-N-hydroxy-C-[(3-iodo-4-methylphenyl)methyl]carbonimidoyl]-4-[2-(sulfamoylamino)ethylsulfanyl]-1,2,5-oxadiazole
SMILESCc1ccc(C/C(=N\O)c2nonc2SCCNS(N)(=O)=O)cc1I
InChIInChI=1S/C13H16IN5O4S2/c1-8-2-3-9(6-10(8)14)7-11(17-20)12-13(19-23-18-12)24-5-4-16-25(15,21)22/h2-3,6,16,20H,4-5,7H2,1H3,(H2,15,21,22)/b17-11+
InChIKeyDYMKLWRITNRLRR-GZTJUZNOSA-N
XLogP1.29
TPSA143.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.34
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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

3-[(E)-C-[(3-fluoro-4-methylphenyl)methyl]-N-hydroxycarbonimidoyl]-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole
CID 172948082
3-[(E)-C-[(4-fluoro-3-methylphenyl)methyl]-N-hydroxycarbonimidoyl]-4-[1-(sulfamoylamino)propan-2-yloxy]-1,2,5-oxadiazole
CID 172936222
3-[C-[[3-(difluoromethyl)phenyl]methyl]-N-hydroxycarbonimidoyl]-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole
CID 158940201
N'-(4-fluoro-3-methylphenyl)-N-hydroxy-4-[2-(methylsulfamoylamino)ethylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide
CID 157380207
3-[C-[(4-fluoro-3-methoxyphenyl)methyl]-N-hydroxycarbonimidoyl]-4-[[4-[(sulfamoylamino)methyl]cyclohexyl]amino]-1,2,5-oxadiazole
CID 157339875
4-[2-(methanesulfonamido)ethylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide
CID 154601094
N'-[3-(difluoromethyl)-4-fluorophenyl]-4-[2-[(methylsulfonimidoyl)amino]ethylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide
CID 139521212
ethyl 2-(3-iodo-4-methylphenyl)acetate
CID 134638159
3-[4-(2-aminoethylsulfanyl)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one;N'-[2-[[4-[C-[(3-chloro-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]oxamide;methyl 2-[2-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethylamino]-2-oxoacetate
CID 158197135
6-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]-N-methylhexane-1-sulfonamide
CID 172934912
N-[2-[[4-[N-[3-(fluoromethyl)phenyl]-N'-methylcarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-2-sulfamoylacetamide
CID 139520597
N'-(4-fluoro-3-methylphenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethylsulfinyl]-1,2,5-oxadiazole-3-carboximidamide
CID 157479978

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-N-hydroxy-C-[(3-iodo-4-methylphenyl)methyl]carbonimidoyl]-4-[2-(sulfamoylamino)ethylsulfanyl]-1,2,5-oxadiazole?
The IUPAC name of 3-[(E)-N-hydroxy-C-[(3-iodo-4-methylphenyl)methyl]carbonimidoyl]-4-[2-(sulfamoylamino)ethylsulfanyl]-1,2,5-oxadiazole (CID 172953954) is 3-[(E)-N-hydroxy-C-[(3-iodo-4-methylphenyl)methyl]carbonimidoyl]-4-[2-(sulfamoylamino)ethylsulfanyl]-1,2,5-oxadiazole.
What is the SMILES notation for 3-[(E)-N-hydroxy-C-[(3-iodo-4-methylphenyl)methyl]carbonimidoyl]-4-[2-(sulfamoylamino)ethylsulfanyl]-1,2,5-oxadiazole?
The canonical SMILES for 3-[(E)-N-hydroxy-C-[(3-iodo-4-methylphenyl)methyl]carbonimidoyl]-4-[2-(sulfamoylamino)ethylsulfanyl]-1,2,5-oxadiazole is Cc1ccc(C/C(=N\O)c2nonc2SCCNS(N)(=O)=O)cc1I.
What is the InChIKey of 3-[(E)-N-hydroxy-C-[(3-iodo-4-methylphenyl)methyl]carbonimidoyl]-4-[2-(sulfamoylamino)ethylsulfanyl]-1,2,5-oxadiazole?
The InChIKey is DYMKLWRITNRLRR-GZTJUZNOSA-N. The full InChI is InChI=1S/C13H16IN5O4S2/c1-8-2-3-9(6-10(8)14)7-11(17-20)12-13(19-23-18-12)24-5-4-16-25(15,21)22/h2-3,6,16,20H,4-5,7H2,1H3,(H2,15,21,22)/b17-11+.
What are the key properties of 3-[(E)-N-hydroxy-C-[(3-iodo-4-methylphenyl)methyl]carbonimidoyl]-4-[2-(sulfamoylamino)ethylsulfanyl]-1,2,5-oxadiazole?
3-[(E)-N-hydroxy-C-[(3-iodo-4-methylphenyl)methyl]carbonimidoyl]-4-[2-(sulfamoylamino)ethylsulfanyl]-1,2,5-oxadiazole has a molecular weight of 497.34 g/mol, XLogP of 1.29, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-N-hydroxy-C-[(3-iodo-4-methylphenyl)methyl]carbonimidoyl]-4-[2-(sulfamoylamino)ethylsulfanyl]-1,2,5-oxadiazole is sourced from PubChem (CID 172953954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).