4-(4-bromophenyl)-N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1,3-thiazol-2-amine

C15H13BrFN5S — CID 124846021

IUPAC4-(4-bromophenyl)-N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1,3-thiazol-2-amine
SMILESCCn1ncc(/C=N\Nc2nc(-c3ccc(Br)cc3)cs2)c1F
InChIInChI=1S/C15H13BrFN5S/c1-2-22-14(17)11(8-19-22)7-18-21-15-20-13(9-23-15)10-3-5-12(16)6-4-10/h3-9H,2H2,1H3,(H,20,21)/b18-7-
InChIKeyIBFQUJJCDAPDBD-WSVATBPTSA-N
MW394.27 g/mol
LogP4.37
Rot. Bonds5

About 4-(4-bromophenyl)-N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1,3-thiazol-2-amine

4-(4-bromophenyl)-N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1,3-thiazol-2-amine (PubChem CID 124846021) has the molecular formula C15H13BrFN5S and a molecular weight of 394.27 g/mol. Its IUPAC name is 4-(4-bromophenyl)-N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(4-bromophenyl)-N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1,3-thiazol-2-amine
PubChem CID124846021
Molecular FormulaC15H13BrFN5S
Molecular Weight394.27 g/mol
Exact Mass393.01
IUPAC Name4-(4-bromophenyl)-N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1,3-thiazol-2-amine
SMILESCCn1ncc(/C=N\Nc2nc(-c3ccc(Br)cc3)cs2)c1F
InChIInChI=1S/C15H13BrFN5S/c1-2-22-14(17)11(8-19-22)7-18-21-15-20-13(9-23-15)10-3-5-12(16)6-4-10/h3-9H,2H2,1H3,(H,20,21)/b18-7-
InChIKeyIBFQUJJCDAPDBD-WSVATBPTSA-N
XLogP4.37
TPSA55.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.27
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

4-(4-bromophenyl)-N-[(Z)-(2-fluorophenyl)methylideneamino]-1,3-thiazol-2-amine
CID 6291023
4-bromo-2-[(Z)-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
CID 137122821
4-(4-bromophenyl)-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-1,3-thiazol-2-amine
CID 40816768
4-(4-bromophenyl)-N-[(3-fluorophenyl)methylideneamino]-1,3-thiazol-2-amine
CID 2787633
4-(4-bromophenyl)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 22308276
N-[(4-bromo-2-methylphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168578465
4-(4-bromophenyl)-N-[(Z)-(3,5-dichloro-2-methoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 42370874
N-[(E)-(4-bromophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine;hydrobromide
CID 146050746
4-(4-bromophenyl)-N-[(E)-pyridin-2-ylmethylideneamino]-1,3-thiazol-2-amine
CID 17132316
N-[(3-bromo-2,4-difluorophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168578789
4-(4-fluorophenyl)-N-[(Z)-(2-methylphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 42459700
4-(4-fluorophenyl)-N-[(Z)-(2-fluorophenyl)methylideneamino]-1,3-thiazol-2-amine
CID 6107922

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1,3-thiazol-2-amine?
The IUPAC name of 4-(4-bromophenyl)-N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1,3-thiazol-2-amine (CID 124846021) is 4-(4-bromophenyl)-N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(4-bromophenyl)-N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1,3-thiazol-2-amine?
The canonical SMILES for 4-(4-bromophenyl)-N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1,3-thiazol-2-amine is CCn1ncc(/C=N\Nc2nc(-c3ccc(Br)cc3)cs2)c1F.
What is the InChIKey of 4-(4-bromophenyl)-N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1,3-thiazol-2-amine?
The InChIKey is IBFQUJJCDAPDBD-WSVATBPTSA-N. The full InChI is InChI=1S/C15H13BrFN5S/c1-2-22-14(17)11(8-19-22)7-18-21-15-20-13(9-23-15)10-3-5-12(16)6-4-10/h3-9H,2H2,1H3,(H,20,21)/b18-7-.
What are the key properties of 4-(4-bromophenyl)-N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1,3-thiazol-2-amine?
4-(4-bromophenyl)-N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1,3-thiazol-2-amine has a molecular weight of 394.27 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1,3-thiazol-2-amine is sourced from PubChem (CID 124846021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).