N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[5-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide

C19H27BrFN7O7S — CID 155525573

IUPACN'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[5-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
SMILESO=S1(=O)N(CCNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)CCN1CCOCCOCCO
InChIInChI=1S/C19H27BrFN7O7S/c20-15-13-14(1-2-16(15)21)23-19(24-30)17-18(26-35-25-17)22-3-4-27-5-6-28(36(27,31)32)7-9-33-11-12-34-10-8-29/h1-2,13,29-30H,3-12H2,(H,22,26)(H,23,24)
InChIKeyIDHKJFACZKAGRG-UHFFFAOYSA-N
MW596.44 g/mol
LogP0.33
Rot. Bonds14

About N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[5-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide

N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[5-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 155525573) has the molecular formula C19H27BrFN7O7S and a molecular weight of 596.44 g/mol. Its IUPAC name is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[5-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[5-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID155525573
Molecular FormulaC19H27BrFN7O7S
Molecular Weight596.44 g/mol
Exact Mass595.09
IUPAC NameN'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[5-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
SMILESO=S1(=O)N(CCNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)CCN1CCOCCOCCO
InChIInChI=1S/C19H27BrFN7O7S/c20-15-13-14(1-2-16(15)21)23-19(24-30)17-18(26-35-25-17)22-3-4-27-5-6-28(36(27,31)32)7-9-33-11-12-34-10-8-29/h1-2,13,29-30H,3-12H2,(H,22,26)(H,23,24)
InChIKeyIDHKJFACZKAGRG-UHFFFAOYSA-N
XLogP0.33
TPSA174.88 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.44
LogP ≤ 50.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[5-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[5-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide (CID 155525573) is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[5-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[5-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[5-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide is O=S1(=O)N(CCNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)CCN1CCOCCOCCO.
What is the InChIKey of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[5-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is IDHKJFACZKAGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrFN7O7S/c20-15-13-14(1-2-16(15)21)23-19(24-30)17-18(26-35-25-17)22-3-4-27-5-6-28(36(27,31)32)7-9-33-11-12-34-10-8-29/h1-2,13,29-30H,3-12H2,(H,22,26)(H,23,24).
What are the key properties of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[5-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide?
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[5-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 596.44 g/mol, XLogP of 0.33, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[5-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 155525573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).