4-bromo-N-[(Z)-[4,5-dihydro-1,3-thiazol-2-yl(nitro)methylidene]amino]aniline

C10H9BrN4O2S — CID 177433315

IUPAC4-bromo-N-[(Z)-[4,5-dihydro-1,3-thiazol-2-yl(nitro)methylidene]amino]aniline
SMILESO=[N+]([O-])/C(=N\Nc1ccc(Br)cc1)C1=NCCS1
InChIInChI=1S/C10H9BrN4O2S/c11-7-1-3-8(4-2-7)13-14-9(15(16)17)10-12-5-6-18-10/h1-4,13H,5-6H2/b14-9-
InChIKeyVHDAUYBUAFEGOR-ZROIWOOFSA-N
MW329.18 g/mol
LogP2.60
Rot. Bonds3

About 4-bromo-N-[(Z)-[4,5-dihydro-1,3-thiazol-2-yl(nitro)methylidene]amino]aniline

4-bromo-N-[(Z)-[4,5-dihydro-1,3-thiazol-2-yl(nitro)methylidene]amino]aniline (PubChem CID 177433315) has the molecular formula C10H9BrN4O2S and a molecular weight of 329.18 g/mol. Its IUPAC name is 4-bromo-N-[(Z)-[4,5-dihydro-1,3-thiazol-2-yl(nitro)methylidene]amino]aniline.

Molecular Properties

Compound Name4-bromo-N-[(Z)-[4,5-dihydro-1,3-thiazol-2-yl(nitro)methylidene]amino]aniline
PubChem CID177433315
Molecular FormulaC10H9BrN4O2S
Molecular Weight329.18 g/mol
Exact Mass327.96
IUPAC Name4-bromo-N-[(Z)-[4,5-dihydro-1,3-thiazol-2-yl(nitro)methylidene]amino]aniline
SMILESO=[N+]([O-])/C(=N\Nc1ccc(Br)cc1)C1=NCCS1
InChIInChI=1S/C10H9BrN4O2S/c11-7-1-3-8(4-2-7)13-14-9(15(16)17)10-12-5-6-18-10/h1-4,13H,5-6H2/b14-9-
InChIKeyVHDAUYBUAFEGOR-ZROIWOOFSA-N
XLogP2.60
TPSA79.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.18
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 4-bromo-N-[(Z)-[4,5-dihydro-1,3-thiazol-2-yl(nitro)methylidene]amino]aniline?
The IUPAC name of 4-bromo-N-[(Z)-[4,5-dihydro-1,3-thiazol-2-yl(nitro)methylidene]amino]aniline (CID 177433315) is 4-bromo-N-[(Z)-[4,5-dihydro-1,3-thiazol-2-yl(nitro)methylidene]amino]aniline.
What is the SMILES notation for 4-bromo-N-[(Z)-[4,5-dihydro-1,3-thiazol-2-yl(nitro)methylidene]amino]aniline?
The canonical SMILES for 4-bromo-N-[(Z)-[4,5-dihydro-1,3-thiazol-2-yl(nitro)methylidene]amino]aniline is O=[N+]([O-])/C(=N\Nc1ccc(Br)cc1)C1=NCCS1.
What is the InChIKey of 4-bromo-N-[(Z)-[4,5-dihydro-1,3-thiazol-2-yl(nitro)methylidene]amino]aniline?
The InChIKey is VHDAUYBUAFEGOR-ZROIWOOFSA-N. The full InChI is InChI=1S/C10H9BrN4O2S/c11-7-1-3-8(4-2-7)13-14-9(15(16)17)10-12-5-6-18-10/h1-4,13H,5-6H2/b14-9-.
What are the key properties of 4-bromo-N-[(Z)-[4,5-dihydro-1,3-thiazol-2-yl(nitro)methylidene]amino]aniline?
4-bromo-N-[(Z)-[4,5-dihydro-1,3-thiazol-2-yl(nitro)methylidene]amino]aniline has a molecular weight of 329.18 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(Z)-[4,5-dihydro-1,3-thiazol-2-yl(nitro)methylidene]amino]aniline is sourced from PubChem (CID 177433315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).