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

C16H12BrN3S — CID 5333450

IUPACN-[(E)-(4-bromophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
SMILESBrc1ccc(/C=N/Nc2nc(-c3ccccc3)cs2)cc1
InChIInChI=1S/C16H12BrN3S/c17-14-8-6-12(7-9-14)10-18-20-16-19-15(11-21-16)13-4-2-1-3-5-13/h1-11H,(H,19,20)/b18-10+
InChIKeyBRNREFAZMCBAEM-VCHYOVAHSA-N
MW358.26 g/mol
LogP5.02
Rot. Bonds4

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

N-[(E)-(4-bromophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine (PubChem CID 5333450) has the molecular formula C16H12BrN3S and a molecular weight of 358.26 g/mol. Its IUPAC name is N-[(E)-(4-bromophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[(E)-(4-bromophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
PubChem CID5333450
Molecular FormulaC16H12BrN3S
Molecular Weight358.26 g/mol
Exact Mass356.99
IUPAC NameN-[(E)-(4-bromophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
SMILESBrc1ccc(/C=N/Nc2nc(-c3ccccc3)cs2)cc1
InChIInChI=1S/C16H12BrN3S/c17-14-8-6-12(7-9-14)10-18-20-16-19-15(11-21-16)13-4-2-1-3-5-13/h1-11H,(H,19,20)/b18-10+
InChIKeyBRNREFAZMCBAEM-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'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-bromophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
The IUPAC name of N-[(E)-(4-bromophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine (CID 5333450) is N-[(E)-(4-bromophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[(E)-(4-bromophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
The canonical SMILES for N-[(E)-(4-bromophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine is Brc1ccc(/C=N/Nc2nc(-c3ccccc3)cs2)cc1.
What is the InChIKey of N-[(E)-(4-bromophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
The InChIKey is BRNREFAZMCBAEM-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H12BrN3S/c17-14-8-6-12(7-9-14)10-18-20-16-19-15(11-21-16)13-4-2-1-3-5-13/h1-11H,(H,19,20)/b18-10+.
What are the key properties of N-[(E)-(4-bromophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
N-[(E)-(4-bromophenyl)methylideneamino]-4-phenyl-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)-(4-bromophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine is sourced from PubChem (CID 5333450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).