N-[(2-ethynyl-5-fluorophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine

C18H12FN3S — CID 168577669

IUPACN-[(2-ethynyl-5-fluorophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
SMILESC#Cc1ccc(F)cc1C=NNc1nc(-c2ccccc2)cs1
InChIInChI=1S/C18H12FN3S/c1-2-13-8-9-16(19)10-15(13)11-20-22-18-21-17(12-23-18)14-6-4-3-5-7-14/h1,3-12H,(H,21,22)
InChIKeyNPFTWNIGTGCQCR-UHFFFAOYSA-N
MW321.38 g/mol
LogP4.38
Rot. Bonds4

About N-[(2-ethynyl-5-fluorophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine

N-[(2-ethynyl-5-fluorophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine (PubChem CID 168577669) has the molecular formula C18H12FN3S and a molecular weight of 321.38 g/mol. Its IUPAC name is N-[(2-ethynyl-5-fluorophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[(2-ethynyl-5-fluorophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
PubChem CID168577669
Molecular FormulaC18H12FN3S
Molecular Weight321.38 g/mol
Exact Mass321.07
IUPAC NameN-[(2-ethynyl-5-fluorophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
SMILESC#Cc1ccc(F)cc1C=NNc1nc(-c2ccccc2)cs1
InChIInChI=1S/C18H12FN3S/c1-2-13-8-9-16(19)10-15(13)11-20-22-18-21-17(12-23-18)14-6-4-3-5-7-14/h1,3-12H,(H,21,22)
InChIKeyNPFTWNIGTGCQCR-UHFFFAOYSA-N
XLogP4.38
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 54.38
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(5-fluoro-2-pyrazol-1-ylphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168577342
N-[[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168578189
N-[(3,5-difluoro-2-methylphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168578871
N-[(E)-(4-fluorophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine;hydrobromide
CID 44789214
N-[(2-chlorophenyl)methylideneamino]-4-(4-fluorophenyl)-1,3-thiazol-2-amine
CID 5230567
4-(4-fluorophenyl)-N-[(Z)-(2-fluorophenyl)methylideneamino]-1,3-thiazol-2-amine
CID 6107922
N-[(2,4-difluoro-5-iodophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168577440
N-[(3-chloro-2-fluorophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168576673
4-(4-fluorophenyl)-N-[(Z)-(2-methylphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 42459700
N-[(3-bromo-2,4-difluorophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168578789
N-[[2-[(2,5-difluorophenyl)methoxy]-4-fluorophenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168576970
N-[(3-fluoro-5-methylphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168577384

Frequently Asked Questions

What is the IUPAC name of N-[(2-ethynyl-5-fluorophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
The IUPAC name of N-[(2-ethynyl-5-fluorophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine (CID 168577669) is N-[(2-ethynyl-5-fluorophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[(2-ethynyl-5-fluorophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
The canonical SMILES for N-[(2-ethynyl-5-fluorophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine is C#Cc1ccc(F)cc1C=NNc1nc(-c2ccccc2)cs1.
What is the InChIKey of N-[(2-ethynyl-5-fluorophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
The InChIKey is NPFTWNIGTGCQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FN3S/c1-2-13-8-9-16(19)10-15(13)11-20-22-18-21-17(12-23-18)14-6-4-3-5-7-14/h1,3-12H,(H,21,22).
What are the key properties of N-[(2-ethynyl-5-fluorophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
N-[(2-ethynyl-5-fluorophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine has a molecular weight of 321.38 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethynyl-5-fluorophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine is sourced from PubChem (CID 168577669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).