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

C20H21ClFN3OS — CID 20815317

IUPAC3-[2-[(4-chloro-2-methoxyphenyl)methylimino]-4-(4-fluorophenyl)-1,3-thiazol-3-yl]propan-1-amine
SMILESCOc1cc(Cl)ccc1C/N=c1\scc(-c2ccc(F)cc2)n1CCCN
InChIInChI=1S/C20H21ClFN3OS/c1-26-19-11-16(21)6-3-15(19)12-24-20-25(10-2-9-23)18(13-27-20)14-4-7-17(22)8-5-14/h3-8,11,13H,2,9-10,12,23H2,1H3/b24-20-
InChIKeyYOLBOXUTBXYEAY-GFMRDNFCSA-N
MW405.93 g/mol
LogP4.47
Rot. Bonds7

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

3-[2-[(4-chloro-2-methoxyphenyl)methylimino]-4-(4-fluorophenyl)-1,3-thiazol-3-yl]propan-1-amine (PubChem CID 20815317) has the molecular formula C20H21ClFN3OS and a molecular weight of 405.93 g/mol. Its IUPAC name is 3-[2-[(4-chloro-2-methoxyphenyl)methylimino]-4-(4-fluorophenyl)-1,3-thiazol-3-yl]propan-1-amine.

Molecular Properties

Compound Name3-[2-[(4-chloro-2-methoxyphenyl)methylimino]-4-(4-fluorophenyl)-1,3-thiazol-3-yl]propan-1-amine
PubChem CID20815317
Molecular FormulaC20H21ClFN3OS
Molecular Weight405.93 g/mol
Exact Mass405.11
IUPAC Name3-[2-[(4-chloro-2-methoxyphenyl)methylimino]-4-(4-fluorophenyl)-1,3-thiazol-3-yl]propan-1-amine
SMILESCOc1cc(Cl)ccc1C/N=c1\scc(-c2ccc(F)cc2)n1CCCN
InChIInChI=1S/C20H21ClFN3OS/c1-26-19-11-16(21)6-3-15(19)12-24-20-25(10-2-9-23)18(13-27-20)14-4-7-17(22)8-5-14/h3-8,11,13H,2,9-10,12,23H2,1H3/b24-20-
InChIKeyYOLBOXUTBXYEAY-GFMRDNFCSA-N
XLogP4.47
TPSA52.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.93
LogP ≤ 54.47
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-chloro-2-methoxyphenyl)methylimino]-4-(4-fluorophenyl)-1,3-thiazol-3-yl]propan-1-amine?
The IUPAC name of 3-[2-[(4-chloro-2-methoxyphenyl)methylimino]-4-(4-fluorophenyl)-1,3-thiazol-3-yl]propan-1-amine (CID 20815317) is 3-[2-[(4-chloro-2-methoxyphenyl)methylimino]-4-(4-fluorophenyl)-1,3-thiazol-3-yl]propan-1-amine.
What is the SMILES notation for 3-[2-[(4-chloro-2-methoxyphenyl)methylimino]-4-(4-fluorophenyl)-1,3-thiazol-3-yl]propan-1-amine?
The canonical SMILES for 3-[2-[(4-chloro-2-methoxyphenyl)methylimino]-4-(4-fluorophenyl)-1,3-thiazol-3-yl]propan-1-amine is COc1cc(Cl)ccc1C/N=c1\scc(-c2ccc(F)cc2)n1CCCN.
What is the InChIKey of 3-[2-[(4-chloro-2-methoxyphenyl)methylimino]-4-(4-fluorophenyl)-1,3-thiazol-3-yl]propan-1-amine?
The InChIKey is YOLBOXUTBXYEAY-GFMRDNFCSA-N. The full InChI is InChI=1S/C20H21ClFN3OS/c1-26-19-11-16(21)6-3-15(19)12-24-20-25(10-2-9-23)18(13-27-20)14-4-7-17(22)8-5-14/h3-8,11,13H,2,9-10,12,23H2,1H3/b24-20-.
What are the key properties of 3-[2-[(4-chloro-2-methoxyphenyl)methylimino]-4-(4-fluorophenyl)-1,3-thiazol-3-yl]propan-1-amine?
3-[2-[(4-chloro-2-methoxyphenyl)methylimino]-4-(4-fluorophenyl)-1,3-thiazol-3-yl]propan-1-amine has a molecular weight of 405.93 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-chloro-2-methoxyphenyl)methylimino]-4-(4-fluorophenyl)-1,3-thiazol-3-yl]propan-1-amine is sourced from PubChem (CID 20815317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).