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

C16H11ClFN3S — CID 168576673

IUPACN-[(3-chloro-2-fluorophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
SMILESFc1c(Cl)cccc1C=NNc1nc(-c2ccccc2)cs1
InChIInChI=1S/C16H11ClFN3S/c17-13-8-4-7-12(15(13)18)9-19-21-16-20-14(10-22-16)11-5-2-1-3-6-11/h1-10H,(H,20,21)
InChIKeyVHBLDNUMEAYOQG-UHFFFAOYSA-N
MW331.80 g/mol
LogP5.05
Rot. Bonds4

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

N-[(3-chloro-2-fluorophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine (PubChem CID 168576673) has the molecular formula C16H11ClFN3S and a molecular weight of 331.80 g/mol. Its IUPAC name is N-[(3-chloro-2-fluorophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[(3-chloro-2-fluorophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
PubChem CID168576673
Molecular FormulaC16H11ClFN3S
Molecular Weight331.80 g/mol
Exact Mass331.03
IUPAC NameN-[(3-chloro-2-fluorophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
SMILESFc1c(Cl)cccc1C=NNc1nc(-c2ccccc2)cs1
InChIInChI=1S/C16H11ClFN3S/c17-13-8-4-7-12(15(13)18)9-19-21-16-20-14(10-22-16)11-5-2-1-3-6-11/h1-10H,(H,20,21)
InChIKeyVHBLDNUMEAYOQG-UHFFFAOYSA-N
XLogP5.05
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.80
LogP ≤ 55.05
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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Related Compounds

N-[(2-chlorophenyl)methylideneamino]-4-(4-fluorophenyl)-1,3-thiazol-2-amine
CID 5230567
N-[(3-bromo-2,4-difluorophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168578789
N-[[2-(3,4-dichlorophenyl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168577753
N-[(2-chloro-3-fluoro-4-methoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168577930
N-(naphthalen-1-ylmethylideneamino)-4-phenyl-1,3-thiazol-2-amine
CID 40562842
N-[[2-(bromomethyl)-3-fluorophenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168577611
N-[(2,4-difluoro-3-methoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168577365
N-[(3-chloro-4-fluorophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168577116
4-(4-fluorophenyl)-N-[(Z)-(2-fluorophenyl)methylideneamino]-1,3-thiazol-2-amine
CID 6107922
N-[(6-chloro-2,4-difluoro-3-methylphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168577585
N-[(2,4-difluoro-5-iodophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168577440
2-methyl-6-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol
CID 137099417

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-2-fluorophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
The IUPAC name of N-[(3-chloro-2-fluorophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine (CID 168576673) is N-[(3-chloro-2-fluorophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[(3-chloro-2-fluorophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
The canonical SMILES for N-[(3-chloro-2-fluorophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine is Fc1c(Cl)cccc1C=NNc1nc(-c2ccccc2)cs1.
What is the InChIKey of N-[(3-chloro-2-fluorophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
The InChIKey is VHBLDNUMEAYOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFN3S/c17-13-8-4-7-12(15(13)18)9-19-21-16-20-14(10-22-16)11-5-2-1-3-6-11/h1-10H,(H,20,21).
What are the key properties of N-[(3-chloro-2-fluorophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
N-[(3-chloro-2-fluorophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine has a molecular weight of 331.80 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-2-fluorophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine is sourced from PubChem (CID 168576673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).