N-[(E)-(4-bromo-1H-pyrazol-5-yl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine

C13H10BrN5S — CID 135473024

IUPACN-[(E)-(4-bromo-1H-pyrazol-5-yl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
SMILESBrc1cn[nH]c1/C=N/Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C13H10BrN5S/c14-10-6-15-18-11(10)7-16-19-13-17-12(8-20-13)9-4-2-1-3-5-9/h1-8H,(H,15,18)(H,17,19)/b16-7+
InChIKeyCSKRQFLONCFSGR-FRKPEAEDSA-N
MW348.23 g/mol
LogP3.74
Rot. Bonds4

About N-[(E)-(4-bromo-1H-pyrazol-5-yl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine

N-[(E)-(4-bromo-1H-pyrazol-5-yl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine (PubChem CID 135473024) has the molecular formula C13H10BrN5S and a molecular weight of 348.23 g/mol. Its IUPAC name is N-[(E)-(4-bromo-1H-pyrazol-5-yl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[(E)-(4-bromo-1H-pyrazol-5-yl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
PubChem CID135473024
Molecular FormulaC13H10BrN5S
Molecular Weight348.23 g/mol
Exact Mass346.98
IUPAC NameN-[(E)-(4-bromo-1H-pyrazol-5-yl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
SMILESBrc1cn[nH]c1/C=N/Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C13H10BrN5S/c14-10-6-15-18-11(10)7-16-19-13-17-12(8-20-13)9-4-2-1-3-5-9/h1-8H,(H,15,18)(H,17,19)/b16-7+
InChIKeyCSKRQFLONCFSGR-FRKPEAEDSA-N
XLogP3.74
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.23
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-bromo-1H-pyrazol-5-yl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
The IUPAC name of N-[(E)-(4-bromo-1H-pyrazol-5-yl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine (CID 135473024) is N-[(E)-(4-bromo-1H-pyrazol-5-yl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[(E)-(4-bromo-1H-pyrazol-5-yl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
The canonical SMILES for N-[(E)-(4-bromo-1H-pyrazol-5-yl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine is Brc1cn[nH]c1/C=N/Nc1nc(-c2ccccc2)cs1.
What is the InChIKey of N-[(E)-(4-bromo-1H-pyrazol-5-yl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
The InChIKey is CSKRQFLONCFSGR-FRKPEAEDSA-N. The full InChI is InChI=1S/C13H10BrN5S/c14-10-6-15-18-11(10)7-16-19-13-17-12(8-20-13)9-4-2-1-3-5-9/h1-8H,(H,15,18)(H,17,19)/b16-7+.
What are the key properties of N-[(E)-(4-bromo-1H-pyrazol-5-yl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
N-[(E)-(4-bromo-1H-pyrazol-5-yl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine has a molecular weight of 348.23 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-bromo-1H-pyrazol-5-yl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine is sourced from PubChem (CID 135473024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).