N-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1,3-thiazole-4-carboxamide

C11H9BrN4O2S — CID 107800652

IUPACN-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1,3-thiazole-4-carboxamide
SMILESN/C(=N/O)c1ccc(Br)cc1NC(=O)c1cscn1
InChIInChI=1S/C11H9BrN4O2S/c12-6-1-2-7(10(13)16-18)8(3-6)15-11(17)9-4-19-5-14-9/h1-5,18H,(H2,13,16)(H,15,17)
InChIKeyHQFLUMPFYZZPJF-UHFFFAOYSA-N
MW341.19 g/mol
LogP2.25
Rot. Bonds3

About N-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1,3-thiazole-4-carboxamide

N-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 107800652) has the molecular formula C11H9BrN4O2S and a molecular weight of 341.19 g/mol. Its IUPAC name is N-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1,3-thiazole-4-carboxamide
PubChem CID107800652
Molecular FormulaC11H9BrN4O2S
Molecular Weight341.19 g/mol
Exact Mass339.96
IUPAC NameN-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1,3-thiazole-4-carboxamide
SMILESN/C(=N/O)c1ccc(Br)cc1NC(=O)c1cscn1
InChIInChI=1S/C11H9BrN4O2S/c12-6-1-2-7(10(13)16-18)8(3-6)15-11(17)9-4-19-5-14-9/h1-5,18H,(H2,13,16)(H,15,17)
InChIKeyHQFLUMPFYZZPJF-UHFFFAOYSA-N
XLogP2.25
TPSA100.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.19
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1,3-thiazole-4-carboxamide (CID 107800652) is N-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1,3-thiazole-4-carboxamide is N/C(=N/O)c1ccc(Br)cc1NC(=O)c1cscn1.
What is the InChIKey of N-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1,3-thiazole-4-carboxamide?
The InChIKey is HQFLUMPFYZZPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN4O2S/c12-6-1-2-7(10(13)16-18)8(3-6)15-11(17)9-4-19-5-14-9/h1-5,18H,(H2,13,16)(H,15,17).
What are the key properties of N-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1,3-thiazole-4-carboxamide?
N-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 341.19 g/mol, XLogP of 2.25, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 107800652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).