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

C13H10FN3S — CID 168619478

IUPACN-[(5-ethynyl-2-fluorophenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
SMILESC#Cc1ccc(F)c(C=NNc2nc(C)cs2)c1
InChIInChI=1S/C13H10FN3S/c1-3-10-4-5-12(14)11(6-10)7-15-17-13-16-9(2)8-18-13/h1,4-8H,2H3,(H,16,17)
InChIKeyOQDDKNOQFCNVEW-UHFFFAOYSA-N
MW259.31 g/mol
LogP3.02
Rot. Bonds3

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

N-[(5-ethynyl-2-fluorophenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine (PubChem CID 168619478) has the molecular formula C13H10FN3S and a molecular weight of 259.31 g/mol. Its IUPAC name is N-[(5-ethynyl-2-fluorophenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[(5-ethynyl-2-fluorophenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
PubChem CID168619478
Molecular FormulaC13H10FN3S
Molecular Weight259.31 g/mol
Exact Mass259.06
IUPAC NameN-[(5-ethynyl-2-fluorophenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
SMILESC#Cc1ccc(F)c(C=NNc2nc(C)cs2)c1
InChIInChI=1S/C13H10FN3S/c1-3-10-4-5-12(14)11(6-10)7-15-17-13-16-9(2)8-18-13/h1,4-8H,2H3,(H,16,17)
InChIKeyOQDDKNOQFCNVEW-UHFFFAOYSA-N
XLogP3.02
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 53.02
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-[[4-(difluoromethyl)-2,5-difluorophenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168619252
N-[(4-ethyl-2-fluorophenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168617225
N-[[5-chloro-2-(difluoromethoxy)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168619154
N-[(2-bromo-3-fluorophenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168616988
N-[(2-bromo-4-fluoro-5-methylphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168618021
N-[[4-fluoro-2-(2-phenylethynyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168619089
N-[(3-ethynyl-5-fluoro-4-methoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168619192
N-[[2-iodo-5-(trifluoromethyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168619493
N-[(3,5-difluoro-2-methoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168617900
N-[(6-chloro-2,3-difluorophenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168617069
4-iodo-3-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol
CID 168618025
N-[(4-fluoro-3,5-dimethylphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168618351

Frequently Asked Questions

What is the IUPAC name of N-[(5-ethynyl-2-fluorophenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine?
The IUPAC name of N-[(5-ethynyl-2-fluorophenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine (CID 168619478) is N-[(5-ethynyl-2-fluorophenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[(5-ethynyl-2-fluorophenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine?
The canonical SMILES for N-[(5-ethynyl-2-fluorophenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine is C#Cc1ccc(F)c(C=NNc2nc(C)cs2)c1.
What is the InChIKey of N-[(5-ethynyl-2-fluorophenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine?
The InChIKey is OQDDKNOQFCNVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN3S/c1-3-10-4-5-12(14)11(6-10)7-15-17-13-16-9(2)8-18-13/h1,4-8H,2H3,(H,16,17).
What are the key properties of N-[(5-ethynyl-2-fluorophenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine?
N-[(5-ethynyl-2-fluorophenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine has a molecular weight of 259.31 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-ethynyl-2-fluorophenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine is sourced from PubChem (CID 168619478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).