2-[3-[2-(4-chloro-2-methylphenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]propyl-methylamino]ethanol

C22H25ClFN3OS — CID 20815266

IUPAC2-[3-[2-(4-chloro-2-methylphenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]propyl-methylamino]ethanol
SMILESCc1cc(Cl)ccc1/N=c1\scc(-c2ccc(F)cc2)n1CCCN(C)CCO
InChIInChI=1S/C22H25ClFN3OS/c1-16-14-18(23)6-9-20(16)25-22-27(11-3-10-26(2)12-13-28)21(15-29-22)17-4-7-19(24)8-5-17/h4-9,14-15,28H,3,10-13H2,1-2H3/b25-22-
InChIKeyHAVUENSHYMTJHR-LVWGJNHUSA-N
MW433.98 g/mol
LogP4.86
Rot. Bonds8

About 2-[3-[2-(4-chloro-2-methylphenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]propyl-methylamino]ethanol

2-[3-[2-(4-chloro-2-methylphenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]propyl-methylamino]ethanol (PubChem CID 20815266) has the molecular formula C22H25ClFN3OS and a molecular weight of 433.98 g/mol. Its IUPAC name is 2-[3-[2-(4-chloro-2-methylphenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]propyl-methylamino]ethanol.

Molecular Properties

Compound Name2-[3-[2-(4-chloro-2-methylphenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]propyl-methylamino]ethanol
PubChem CID20815266
Molecular FormulaC22H25ClFN3OS
Molecular Weight433.98 g/mol
Exact Mass433.14
IUPAC Name2-[3-[2-(4-chloro-2-methylphenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]propyl-methylamino]ethanol
SMILESCc1cc(Cl)ccc1/N=c1\scc(-c2ccc(F)cc2)n1CCCN(C)CCO
InChIInChI=1S/C22H25ClFN3OS/c1-16-14-18(23)6-9-20(16)25-22-27(11-3-10-26(2)12-13-28)21(15-29-22)17-4-7-19(24)8-5-17/h4-9,14-15,28H,3,10-13H2,1-2H3/b25-22-
InChIKeyHAVUENSHYMTJHR-LVWGJNHUSA-N
XLogP4.86
TPSA40.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.98
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(4-chloro-2-methylphenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]propyl-methylamino]ethanol?
The IUPAC name of 2-[3-[2-(4-chloro-2-methylphenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]propyl-methylamino]ethanol (CID 20815266) is 2-[3-[2-(4-chloro-2-methylphenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]propyl-methylamino]ethanol.
What is the SMILES notation for 2-[3-[2-(4-chloro-2-methylphenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]propyl-methylamino]ethanol?
The canonical SMILES for 2-[3-[2-(4-chloro-2-methylphenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]propyl-methylamino]ethanol is Cc1cc(Cl)ccc1/N=c1\scc(-c2ccc(F)cc2)n1CCCN(C)CCO.
What is the InChIKey of 2-[3-[2-(4-chloro-2-methylphenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]propyl-methylamino]ethanol?
The InChIKey is HAVUENSHYMTJHR-LVWGJNHUSA-N. The full InChI is InChI=1S/C22H25ClFN3OS/c1-16-14-18(23)6-9-20(16)25-22-27(11-3-10-26(2)12-13-28)21(15-29-22)17-4-7-19(24)8-5-17/h4-9,14-15,28H,3,10-13H2,1-2H3/b25-22-.
What are the key properties of 2-[3-[2-(4-chloro-2-methylphenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]propyl-methylamino]ethanol?
2-[3-[2-(4-chloro-2-methylphenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]propyl-methylamino]ethanol has a molecular weight of 433.98 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(4-chloro-2-methylphenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]propyl-methylamino]ethanol is sourced from PubChem (CID 20815266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).