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

C14H12FN3OS — CID 168619192

IUPACN-[(3-ethynyl-5-fluoro-4-methoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
SMILESC#Cc1cc(C=NNc2nc(C)cs2)cc(F)c1OC
InChIInChI=1S/C14H12FN3OS/c1-4-11-5-10(6-12(15)13(11)19-3)7-16-18-14-17-9(2)8-20-14/h1,5-8H,2-3H3,(H,17,18)
InChIKeyTUNHXMWFNJZVJB-UHFFFAOYSA-N
MW289.34 g/mol
LogP3.03
Rot. Bonds4

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

N-[(3-ethynyl-5-fluoro-4-methoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine (PubChem CID 168619192) has the molecular formula C14H12FN3OS and a molecular weight of 289.34 g/mol. Its IUPAC name is N-[(3-ethynyl-5-fluoro-4-methoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[(3-ethynyl-5-fluoro-4-methoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
PubChem CID168619192
Molecular FormulaC14H12FN3OS
Molecular Weight289.34 g/mol
Exact Mass289.07
IUPAC NameN-[(3-ethynyl-5-fluoro-4-methoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
SMILESC#Cc1cc(C=NNc2nc(C)cs2)cc(F)c1OC
InChIInChI=1S/C14H12FN3OS/c1-4-11-5-10(6-12(15)13(11)19-3)7-16-18-14-17-9(2)8-20-14/h1,5-8H,2-3H3,(H,17,18)
InChIKeyTUNHXMWFNJZVJB-UHFFFAOYSA-N
XLogP3.03
TPSA46.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(3-fluoro-4,5-dimethoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168618979
N-[(3,5-difluoro-2-methoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168617900
N-[(4-fluoro-3,5-dimethylphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168618351
[2,6-dimethoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]boronic acid
CID 168619326
N-[(5-ethynyl-2-fluorophenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168619478
4-methyl-N-[(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 74170458
2-N-[(3-fluoro-4-methoxy-5-nitrophenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627932
N-[(4-ethoxy-3,5-dimethylphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168617223
N-[(Z)-(3,5-dimethoxy-4-propoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 110536776
2-N-[(4-ethynyl-3-fluorophenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627908
N-[(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168616851
4-methyl-N-[(2,3,4-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 168616831

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethynyl-5-fluoro-4-methoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine?
The IUPAC name of N-[(3-ethynyl-5-fluoro-4-methoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine (CID 168619192) is N-[(3-ethynyl-5-fluoro-4-methoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[(3-ethynyl-5-fluoro-4-methoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine?
The canonical SMILES for N-[(3-ethynyl-5-fluoro-4-methoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine is C#Cc1cc(C=NNc2nc(C)cs2)cc(F)c1OC.
What is the InChIKey of N-[(3-ethynyl-5-fluoro-4-methoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine?
The InChIKey is TUNHXMWFNJZVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3OS/c1-4-11-5-10(6-12(15)13(11)19-3)7-16-18-14-17-9(2)8-20-14/h1,5-8H,2-3H3,(H,17,18).
What are the key properties of N-[(3-ethynyl-5-fluoro-4-methoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine?
N-[(3-ethynyl-5-fluoro-4-methoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine has a molecular weight of 289.34 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethynyl-5-fluoro-4-methoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine is sourced from PubChem (CID 168619192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).