N-[[2-(bromomethyl)-3-fluorophenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine

C17H13BrFN3S — CID 168577611

IUPACN-[[2-(bromomethyl)-3-fluorophenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
SMILESFc1cccc(C=NNc2nc(-c3ccccc3)cs2)c1CBr
InChIInChI=1S/C17H13BrFN3S/c18-9-14-13(7-4-8-15(14)19)10-20-22-17-21-16(11-23-17)12-5-2-1-3-6-12/h1-8,10-11H,9H2,(H,21,22)
InChIKeyDDBAPUFRQWJBQP-UHFFFAOYSA-N
MW390.28 g/mol
LogP5.29
Rot. Bonds5

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

N-[[2-(bromomethyl)-3-fluorophenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine (PubChem CID 168577611) has the molecular formula C17H13BrFN3S and a molecular weight of 390.28 g/mol. Its IUPAC name is N-[[2-(bromomethyl)-3-fluorophenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[[2-(bromomethyl)-3-fluorophenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
PubChem CID168577611
Molecular FormulaC17H13BrFN3S
Molecular Weight390.28 g/mol
Exact Mass389.00
IUPAC NameN-[[2-(bromomethyl)-3-fluorophenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
SMILESFc1cccc(C=NNc2nc(-c3ccccc3)cs2)c1CBr
InChIInChI=1S/C17H13BrFN3S/c18-9-14-13(7-4-8-15(14)19)10-20-22-17-21-16(11-23-17)12-5-2-1-3-6-12/h1-8,10-11H,9H2,(H,21,22)
InChIKeyDDBAPUFRQWJBQP-UHFFFAOYSA-N
XLogP5.29
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.28
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(naphthalen-1-ylmethylideneamino)-4-phenyl-1,3-thiazol-2-amine
CID 40562842
N-[(3-bromo-2,4-difluorophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168578789
4-(4-bromophenyl)-N-[(Z)-(2-fluorophenyl)methylideneamino]-1,3-thiazol-2-amine
CID 6291023
4-(4-fluorophenyl)-N-[(Z)-(2-fluorophenyl)methylideneamino]-1,3-thiazol-2-amine
CID 6107922
N-[(3-chloro-2-fluorophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168576673
N-[(2,4-difluoro-5-iodophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168577440
2-bromo-3-fluoro-6-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol
CID 168577518
N-[(3,5-difluoro-2-methylphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168578871
2-methyl-6-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol
CID 137099417
N-[(2,4-difluoro-3-methoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168577365
N-[(E)-(4-fluorophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine;hydrobromide
CID 44789214
4-(4-fluorophenyl)-N-[(Z)-(2-methylphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 42459700

Frequently Asked Questions

What is the IUPAC name of N-[[2-(bromomethyl)-3-fluorophenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
The IUPAC name of N-[[2-(bromomethyl)-3-fluorophenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine (CID 168577611) is N-[[2-(bromomethyl)-3-fluorophenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[[2-(bromomethyl)-3-fluorophenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
The canonical SMILES for N-[[2-(bromomethyl)-3-fluorophenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine is Fc1cccc(C=NNc2nc(-c3ccccc3)cs2)c1CBr.
What is the InChIKey of N-[[2-(bromomethyl)-3-fluorophenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
The InChIKey is DDBAPUFRQWJBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrFN3S/c18-9-14-13(7-4-8-15(14)19)10-20-22-17-21-16(11-23-17)12-5-2-1-3-6-12/h1-8,10-11H,9H2,(H,21,22).
What are the key properties of N-[[2-(bromomethyl)-3-fluorophenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
N-[[2-(bromomethyl)-3-fluorophenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine has a molecular weight of 390.28 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(bromomethyl)-3-fluorophenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine is sourced from PubChem (CID 168577611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).