3-[3-[2-(4-chloro-2-methylphenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]propylamino]propan-1-ol

C22H25ClFN3OS — CID 20815335

IUPAC3-[3-[2-(4-chloro-2-methylphenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]propylamino]propan-1-ol
SMILESCc1cc(Cl)ccc1/N=c1\scc(-c2ccc(F)cc2)n1CCCNCCCO
InChIInChI=1S/C22H25ClFN3OS/c1-16-14-18(23)6-9-20(16)26-22-27(12-2-10-25-11-3-13-28)21(15-29-22)17-4-7-19(24)8-5-17/h4-9,14-15,25,28H,2-3,10-13H2,1H3/b26-22-
InChIKeyIGAHXIPUWZTGAG-ROMGYVFFSA-N
MW433.98 g/mol
LogP4.91
Rot. Bonds9

About 3-[3-[2-(4-chloro-2-methylphenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]propylamino]propan-1-ol

3-[3-[2-(4-chloro-2-methylphenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]propylamino]propan-1-ol (PubChem CID 20815335) has the molecular formula C22H25ClFN3OS and a molecular weight of 433.98 g/mol. Its IUPAC name is 3-[3-[2-(4-chloro-2-methylphenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]propylamino]propan-1-ol.

Molecular Properties

Compound Name3-[3-[2-(4-chloro-2-methylphenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]propylamino]propan-1-ol
PubChem CID20815335
Molecular FormulaC22H25ClFN3OS
Molecular Weight433.98 g/mol
Exact Mass433.14
IUPAC Name3-[3-[2-(4-chloro-2-methylphenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]propylamino]propan-1-ol
SMILESCc1cc(Cl)ccc1/N=c1\scc(-c2ccc(F)cc2)n1CCCNCCCO
InChIInChI=1S/C22H25ClFN3OS/c1-16-14-18(23)6-9-20(16)26-22-27(12-2-10-25-11-3-13-28)21(15-29-22)17-4-7-19(24)8-5-17/h4-9,14-15,25,28H,2-3,10-13H2,1H3/b26-22-
InChIKeyIGAHXIPUWZTGAG-ROMGYVFFSA-N
XLogP4.91
TPSA49.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.98
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-[3-[2-(4-chloro-2-methylphenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]propylamino]ethoxy]acetic acid
CID 20815256
2-[3-[2-(4-chloro-2-methylphenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]propyl-methylamino]ethanol
CID 20815266
2-[4-(4-fluorophenyl)-2-(2-methylphenyl)imino-1,3-thiazol-3-yl]ethanol
CID 16955786
3-[4-(4-fluorophenyl)-2-(4-fluorophenyl)imino-1,3-thiazol-3-yl]propan-1-ol
CID 3603076
2-[2-(4-chlorophenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]ethanol
CID 3675136
2-[2-[3-[2-(4-chloro-2-methoxyphenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]propylamino]-2-oxoethoxy]acetic acid
CID 20815262
2-[2-(4-fluorophenyl)imino-4-(4-methylphenyl)-1,3-thiazol-3-yl]ethanol
CID 695761
2-[4-(4-chlorophenyl)-2-(2,3-dimethylphenyl)imino-1,3-thiazol-3-yl]ethanol;hydrobromide
CID 45135380
2-[2-(3-chlorophenyl)imino-4-(4-methylphenyl)-1,3-thiazol-3-yl]ethanol
CID 755123
4-(4-fluorophenyl)-3-pentyl-N-phenyl-1,3-thiazol-2-imine
CID 3736483
2-[4-(4-tert-butylphenyl)-2-(4-chlorophenyl)imino-1,3-thiazol-3-yl]ethanol
CID 138392602
ethyl 3-[3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-3-yl]propylamino]propanoate
CID 20815458

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(4-chloro-2-methylphenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]propylamino]propan-1-ol?
The IUPAC name of 3-[3-[2-(4-chloro-2-methylphenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]propylamino]propan-1-ol (CID 20815335) is 3-[3-[2-(4-chloro-2-methylphenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]propylamino]propan-1-ol.
What is the SMILES notation for 3-[3-[2-(4-chloro-2-methylphenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]propylamino]propan-1-ol?
The canonical SMILES for 3-[3-[2-(4-chloro-2-methylphenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]propylamino]propan-1-ol is Cc1cc(Cl)ccc1/N=c1\scc(-c2ccc(F)cc2)n1CCCNCCCO.
What is the InChIKey of 3-[3-[2-(4-chloro-2-methylphenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]propylamino]propan-1-ol?
The InChIKey is IGAHXIPUWZTGAG-ROMGYVFFSA-N. The full InChI is InChI=1S/C22H25ClFN3OS/c1-16-14-18(23)6-9-20(16)26-22-27(12-2-10-25-11-3-13-28)21(15-29-22)17-4-7-19(24)8-5-17/h4-9,14-15,25,28H,2-3,10-13H2,1H3/b26-22-.
What are the key properties of 3-[3-[2-(4-chloro-2-methylphenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]propylamino]propan-1-ol?
3-[3-[2-(4-chloro-2-methylphenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]propylamino]propan-1-ol has a molecular weight of 433.98 g/mol, XLogP of 4.91, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(4-chloro-2-methylphenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]propylamino]propan-1-ol is sourced from PubChem (CID 20815335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).