N-[(E)-benzylideneamino]-4-(4-bromophenyl)-1,3-thiazol-2-amine

C16H12BrN3S — CID 6865807

IUPACN-[(E)-benzylideneamino]-4-(4-bromophenyl)-1,3-thiazol-2-amine
SMILESBrc1ccc(-c2csc(N/N=C/c3ccccc3)n2)cc1
InChIInChI=1S/C16H12BrN3S/c17-14-8-6-13(7-9-14)15-11-21-16(19-15)20-18-10-12-4-2-1-3-5-12/h1-11H,(H,19,20)/b18-10+
InChIKeyHFANHGMQAAJDMD-VCHYOVAHSA-N
MW358.26 g/mol
LogP5.02
Rot. Bonds4

About N-[(E)-benzylideneamino]-4-(4-bromophenyl)-1,3-thiazol-2-amine

N-[(E)-benzylideneamino]-4-(4-bromophenyl)-1,3-thiazol-2-amine (PubChem CID 6865807) has the molecular formula C16H12BrN3S and a molecular weight of 358.26 g/mol. Its IUPAC name is N-[(E)-benzylideneamino]-4-(4-bromophenyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[(E)-benzylideneamino]-4-(4-bromophenyl)-1,3-thiazol-2-amine
PubChem CID6865807
Molecular FormulaC16H12BrN3S
Molecular Weight358.26 g/mol
Exact Mass356.99
IUPAC NameN-[(E)-benzylideneamino]-4-(4-bromophenyl)-1,3-thiazol-2-amine
SMILESBrc1ccc(-c2csc(N/N=C/c3ccccc3)n2)cc1
InChIInChI=1S/C16H12BrN3S/c17-14-8-6-13(7-9-14)15-11-21-16(19-15)20-18-10-12-4-2-1-3-5-12/h1-11H,(H,19,20)/b18-10+
InChIKeyHFANHGMQAAJDMD-VCHYOVAHSA-N
XLogP5.02
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.26
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(E)-benzylideneamino]-4-(4-bromophenyl)-1,3-thiazol-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(E)-benzylideneamino]-4-(4-bromophenyl)-1,3-thiazol-2-amine?
The IUPAC name of N-[(E)-benzylideneamino]-4-(4-bromophenyl)-1,3-thiazol-2-amine (CID 6865807) is N-[(E)-benzylideneamino]-4-(4-bromophenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-[(E)-benzylideneamino]-4-(4-bromophenyl)-1,3-thiazol-2-amine?
The canonical SMILES for N-[(E)-benzylideneamino]-4-(4-bromophenyl)-1,3-thiazol-2-amine is Brc1ccc(-c2csc(N/N=C/c3ccccc3)n2)cc1.
What is the InChIKey of N-[(E)-benzylideneamino]-4-(4-bromophenyl)-1,3-thiazol-2-amine?
The InChIKey is HFANHGMQAAJDMD-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H12BrN3S/c17-14-8-6-13(7-9-14)15-11-21-16(19-15)20-18-10-12-4-2-1-3-5-12/h1-11H,(H,19,20)/b18-10+.
What are the key properties of N-[(E)-benzylideneamino]-4-(4-bromophenyl)-1,3-thiazol-2-amine?
N-[(E)-benzylideneamino]-4-(4-bromophenyl)-1,3-thiazol-2-amine has a molecular weight of 358.26 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-benzylideneamino]-4-(4-bromophenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 6865807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).