3-[2-(4-fluorophenyl)imino-4-[(4-methoxyphenyl)methyl]-1,3-thiazol-3-yl]propan-1-amine

C20H22FN3OS — CID 20815323

IUPAC3-[2-(4-fluorophenyl)imino-4-[(4-methoxyphenyl)methyl]-1,3-thiazol-3-yl]propan-1-amine
SMILESCOc1ccc(Cc2cs/c(=N\c3ccc(F)cc3)n2CCCN)cc1
InChIInChI=1S/C20H22FN3OS/c1-25-19-9-3-15(4-10-19)13-18-14-26-20(24(18)12-2-11-22)23-17-7-5-16(21)6-8-17/h3-10,14H,2,11-13,22H2,1H3/b23-20-
InChIKeyJLQQOGKGKATCRE-ATJXCDBQSA-N
MW371.48 g/mol
LogP3.87
Rot. Bonds7

About 3-[2-(4-fluorophenyl)imino-4-[(4-methoxyphenyl)methyl]-1,3-thiazol-3-yl]propan-1-amine

3-[2-(4-fluorophenyl)imino-4-[(4-methoxyphenyl)methyl]-1,3-thiazol-3-yl]propan-1-amine (PubChem CID 20815323) has the molecular formula C20H22FN3OS and a molecular weight of 371.48 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)imino-4-[(4-methoxyphenyl)methyl]-1,3-thiazol-3-yl]propan-1-amine.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)imino-4-[(4-methoxyphenyl)methyl]-1,3-thiazol-3-yl]propan-1-amine
PubChem CID20815323
Molecular FormulaC20H22FN3OS
Molecular Weight371.48 g/mol
Exact Mass371.15
IUPAC Name3-[2-(4-fluorophenyl)imino-4-[(4-methoxyphenyl)methyl]-1,3-thiazol-3-yl]propan-1-amine
SMILESCOc1ccc(Cc2cs/c(=N\c3ccc(F)cc3)n2CCCN)cc1
InChIInChI=1S/C20H22FN3OS/c1-25-19-9-3-15(4-10-19)13-18-14-26-20(24(18)12-2-11-22)23-17-7-5-16(21)6-8-17/h3-10,14H,2,11-13,22H2,1H3/b23-20-
InChIKeyJLQQOGKGKATCRE-ATJXCDBQSA-N
XLogP3.87
TPSA52.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.87
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 3-[2-(4-fluorophenyl)imino-4-[(4-methoxyphenyl)methyl]-1,3-thiazol-3-yl]propan-1-amine?
The IUPAC name of 3-[2-(4-fluorophenyl)imino-4-[(4-methoxyphenyl)methyl]-1,3-thiazol-3-yl]propan-1-amine (CID 20815323) is 3-[2-(4-fluorophenyl)imino-4-[(4-methoxyphenyl)methyl]-1,3-thiazol-3-yl]propan-1-amine.
What is the SMILES notation for 3-[2-(4-fluorophenyl)imino-4-[(4-methoxyphenyl)methyl]-1,3-thiazol-3-yl]propan-1-amine?
The canonical SMILES for 3-[2-(4-fluorophenyl)imino-4-[(4-methoxyphenyl)methyl]-1,3-thiazol-3-yl]propan-1-amine is COc1ccc(Cc2cs/c(=N\c3ccc(F)cc3)n2CCCN)cc1.
What is the InChIKey of 3-[2-(4-fluorophenyl)imino-4-[(4-methoxyphenyl)methyl]-1,3-thiazol-3-yl]propan-1-amine?
The InChIKey is JLQQOGKGKATCRE-ATJXCDBQSA-N. The full InChI is InChI=1S/C20H22FN3OS/c1-25-19-9-3-15(4-10-19)13-18-14-26-20(24(18)12-2-11-22)23-17-7-5-16(21)6-8-17/h3-10,14H,2,11-13,22H2,1H3/b23-20-.
What are the key properties of 3-[2-(4-fluorophenyl)imino-4-[(4-methoxyphenyl)methyl]-1,3-thiazol-3-yl]propan-1-amine?
3-[2-(4-fluorophenyl)imino-4-[(4-methoxyphenyl)methyl]-1,3-thiazol-3-yl]propan-1-amine has a molecular weight of 371.48 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)imino-4-[(4-methoxyphenyl)methyl]-1,3-thiazol-3-yl]propan-1-amine is sourced from PubChem (CID 20815323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).