3-amino-5-(2-chlorophenyl)imino-5-[5-(3-fluorophenyl)thiophen-2-yl]-2-methylpent-3-en-2-ol

C22H20ClFN2OS — CID 173499578

IUPAC3-amino-5-(2-chlorophenyl)imino-5-[5-(3-fluorophenyl)thiophen-2-yl]-2-methylpent-3-en-2-ol
SMILESCC(C)(O)C(N)=C/C(=N\c1ccccc1Cl)c1ccc(-c2cccc(F)c2)s1
InChIInChI=1S/C22H20ClFN2OS/c1-22(2,27)21(25)13-18(26-17-9-4-3-8-16(17)23)20-11-10-19(28-20)14-6-5-7-15(24)12-14/h3-13,27H,25H2,1-2H3/b21-13?,26-18+
InChIKeyWRARDXYFKXNFGM-ZVAUQBGFSA-N
MW414.93 g/mol
LogP5.94
Rot. Bonds5

About 3-amino-5-(2-chlorophenyl)imino-5-[5-(3-fluorophenyl)thiophen-2-yl]-2-methylpent-3-en-2-ol

3-amino-5-(2-chlorophenyl)imino-5-[5-(3-fluorophenyl)thiophen-2-yl]-2-methylpent-3-en-2-ol (PubChem CID 173499578) has the molecular formula C22H20ClFN2OS and a molecular weight of 414.93 g/mol. Its IUPAC name is 3-amino-5-(2-chlorophenyl)imino-5-[5-(3-fluorophenyl)thiophen-2-yl]-2-methylpent-3-en-2-ol.

Molecular Properties

Compound Name3-amino-5-(2-chlorophenyl)imino-5-[5-(3-fluorophenyl)thiophen-2-yl]-2-methylpent-3-en-2-ol
PubChem CID173499578
Molecular FormulaC22H20ClFN2OS
Molecular Weight414.93 g/mol
Exact Mass414.10
IUPAC Name3-amino-5-(2-chlorophenyl)imino-5-[5-(3-fluorophenyl)thiophen-2-yl]-2-methylpent-3-en-2-ol
SMILESCC(C)(O)C(N)=C/C(=N\c1ccccc1Cl)c1ccc(-c2cccc(F)c2)s1
InChIInChI=1S/C22H20ClFN2OS/c1-22(2,27)21(25)13-18(26-17-9-4-3-8-16(17)23)20-11-10-19(28-20)14-6-5-7-15(24)12-14/h3-13,27H,25H2,1-2H3/b21-13?,26-18+
InChIKeyWRARDXYFKXNFGM-ZVAUQBGFSA-N
XLogP5.94
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.93
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[3-[5-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(2-chlorophenyl)carbonimidoyl]thiophen-2-yl]phenyl]propanoic acid
CID 173499477
3-[5-[C-[2-amino-3-(diethylamino)prop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]thiophen-2-yl]benzenesulfinate
CID 173499557
4-(2-chlorophenyl)imino-1-N-(furan-2-ylmethyl)-1-N-methyl-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-ene-1,2-diamine
CID 173499482
(Z)-4-(2,5-dimethylphenyl)imino-1,1,1-trifluoro-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-en-2-amine
CID 59633082
(Z)-1,1,1-trifluoro-4-[5-(5-methyl-6-methylsulfonyl-3-pyridinyl)thiophen-2-yl]-4-[2-(trifluoromethyl)phenyl]iminobut-2-en-2-amine
CID 59633200
4-[5-(3-tert-butylsulfonylphenyl)thiophen-2-yl]-4-(2,5-dichlorophenyl)imino-1,1,1-trifluoro-N-methylbut-2-en-2-amine
CID 173499532
1-[5-(3-fluorophenyl)thiophen-2-yl]butan-1-one
CID 43154048
5-(3-fluorophenyl)thiophen-2-amine
CID 20829953
1-[5-(3-fluorophenyl)thiophen-2-yl]ethanamine
CID 43154255
2-chloro-N-(methylideneamino)-N-[(Z)-1-[5-(3-phenylphenyl)thiophen-2-yl]prop-1-enyl]aniline;2-methylpropan-2-ol
CID 143386091
4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]benzamide
CID 59631694
5-(3-fluorophenyl)thiophene-2-carbaldehyde
CID 3578053

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(2-chlorophenyl)imino-5-[5-(3-fluorophenyl)thiophen-2-yl]-2-methylpent-3-en-2-ol?
The IUPAC name of 3-amino-5-(2-chlorophenyl)imino-5-[5-(3-fluorophenyl)thiophen-2-yl]-2-methylpent-3-en-2-ol (CID 173499578) is 3-amino-5-(2-chlorophenyl)imino-5-[5-(3-fluorophenyl)thiophen-2-yl]-2-methylpent-3-en-2-ol.
What is the SMILES notation for 3-amino-5-(2-chlorophenyl)imino-5-[5-(3-fluorophenyl)thiophen-2-yl]-2-methylpent-3-en-2-ol?
The canonical SMILES for 3-amino-5-(2-chlorophenyl)imino-5-[5-(3-fluorophenyl)thiophen-2-yl]-2-methylpent-3-en-2-ol is CC(C)(O)C(N)=C/C(=N\c1ccccc1Cl)c1ccc(-c2cccc(F)c2)s1.
What is the InChIKey of 3-amino-5-(2-chlorophenyl)imino-5-[5-(3-fluorophenyl)thiophen-2-yl]-2-methylpent-3-en-2-ol?
The InChIKey is WRARDXYFKXNFGM-ZVAUQBGFSA-N. The full InChI is InChI=1S/C22H20ClFN2OS/c1-22(2,27)21(25)13-18(26-17-9-4-3-8-16(17)23)20-11-10-19(28-20)14-6-5-7-15(24)12-14/h3-13,27H,25H2,1-2H3/b21-13?,26-18+.
What are the key properties of 3-amino-5-(2-chlorophenyl)imino-5-[5-(3-fluorophenyl)thiophen-2-yl]-2-methylpent-3-en-2-ol?
3-amino-5-(2-chlorophenyl)imino-5-[5-(3-fluorophenyl)thiophen-2-yl]-2-methylpent-3-en-2-ol has a molecular weight of 414.93 g/mol, XLogP of 5.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(2-chlorophenyl)imino-5-[5-(3-fluorophenyl)thiophen-2-yl]-2-methylpent-3-en-2-ol is sourced from PubChem (CID 173499578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).