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

C16H11ClFN3S — CID 168577116

IUPACN-[(3-chloro-4-fluorophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
SMILESFc1ccc(C=NNc2nc(-c3ccccc3)cs2)cc1Cl
InChIInChI=1S/C16H11ClFN3S/c17-13-8-11(6-7-14(13)18)9-19-21-16-20-15(10-22-16)12-4-2-1-3-5-12/h1-10H,(H,20,21)
InChIKeyDQSCMPMNNZLENH-UHFFFAOYSA-N
MW331.80 g/mol
LogP5.05
Rot. Bonds4

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

N-[(3-chloro-4-fluorophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine (PubChem CID 168577116) has the molecular formula C16H11ClFN3S and a molecular weight of 331.80 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
PubChem CID168577116
Molecular FormulaC16H11ClFN3S
Molecular Weight331.80 g/mol
Exact Mass331.03
IUPAC NameN-[(3-chloro-4-fluorophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
SMILESFc1ccc(C=NNc2nc(-c3ccccc3)cs2)cc1Cl
InChIInChI=1S/C16H11ClFN3S/c17-13-8-11(6-7-14(13)18)9-19-21-16-20-15(10-22-16)12-4-2-1-3-5-12/h1-10H,(H,20,21)
InChIKeyDQSCMPMNNZLENH-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-[(4-bromo-3-chlorophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168579281
N-[(4-fluoro-3-phenoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168578727
N-[(E)-(4-fluorophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine;hydrobromide
CID 44789214
[2-fluoro-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]methanol
CID 168577581
N-[(4-chloro-3-methoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168578178
N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-amine
CID 42336469
N-[[3-(3,5-dichlorophenoxy)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168577542
N-[(4-iodophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168579078
N-[[3,4-bis(difluoromethoxy)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168578057
N-[(6-chloro-2,4-difluoro-3-methylphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168577585
4-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol
CID 135501477
N-[(3-chloro-2-fluorophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168576673

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine (CID 168577116) is N-[(3-chloro-4-fluorophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine is Fc1ccc(C=NNc2nc(-c3ccccc3)cs2)cc1Cl.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
The InChIKey is DQSCMPMNNZLENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFN3S/c17-13-8-11(6-7-14(13)18)9-19-21-16-20-15(10-22-16)12-4-2-1-3-5-12/h1-10H,(H,20,21).
What are the key properties of N-[(3-chloro-4-fluorophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
N-[(3-chloro-4-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-4-fluorophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine is sourced from PubChem (CID 168577116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).