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

C21H23ClFN5OS — CID 22350996

IUPAC2-[3-[2-[(4-chloro-2-methoxyphenyl)methylimino]-4-(4-fluorophenyl)-1,3-thiazol-3-yl]propyl]guanidine
SMILESCOc1cc(Cl)ccc1C/N=c1\scc(-c2ccc(F)cc2)n1CCCN=C(N)N
InChIInChI=1S/C21H23ClFN5OS/c1-29-19-11-16(22)6-3-15(19)12-27-21-28(10-2-9-26-20(24)25)18(13-30-21)14-4-7-17(23)8-5-14/h3-8,11,13H,2,9-10,12H2,1H3,(H4,24,25,26)/b27-21-
InChIKeyPLSIGWUESCWNDF-MEFGMAGPSA-N
MW447.97 g/mol
LogP3.78
Rot. Bonds8

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

2-[3-[2-[(4-chloro-2-methoxyphenyl)methylimino]-4-(4-fluorophenyl)-1,3-thiazol-3-yl]propyl]guanidine (PubChem CID 22350996) has the molecular formula C21H23ClFN5OS and a molecular weight of 447.97 g/mol. Its IUPAC name is 2-[3-[2-[(4-chloro-2-methoxyphenyl)methylimino]-4-(4-fluorophenyl)-1,3-thiazol-3-yl]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[2-[(4-chloro-2-methoxyphenyl)methylimino]-4-(4-fluorophenyl)-1,3-thiazol-3-yl]propyl]guanidine
PubChem CID22350996
Molecular FormulaC21H23ClFN5OS
Molecular Weight447.97 g/mol
Exact Mass447.13
IUPAC Name2-[3-[2-[(4-chloro-2-methoxyphenyl)methylimino]-4-(4-fluorophenyl)-1,3-thiazol-3-yl]propyl]guanidine
SMILESCOc1cc(Cl)ccc1C/N=c1\scc(-c2ccc(F)cc2)n1CCCN=C(N)N
InChIInChI=1S/C21H23ClFN5OS/c1-29-19-11-16(22)6-3-15(19)12-27-21-28(10-2-9-26-20(24)25)18(13-30-21)14-4-7-17(23)8-5-14/h3-8,11,13H,2,9-10,12H2,1H3,(H4,24,25,26)/b27-21-
InChIKeyPLSIGWUESCWNDF-MEFGMAGPSA-N
XLogP3.78
TPSA90.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.97
LogP ≤ 53.78
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'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[(4-chloro-2-methoxyphenyl)methylimino]-4-(4-fluorophenyl)-1,3-thiazol-3-yl]propyl]guanidine?
The IUPAC name of 2-[3-[2-[(4-chloro-2-methoxyphenyl)methylimino]-4-(4-fluorophenyl)-1,3-thiazol-3-yl]propyl]guanidine (CID 22350996) is 2-[3-[2-[(4-chloro-2-methoxyphenyl)methylimino]-4-(4-fluorophenyl)-1,3-thiazol-3-yl]propyl]guanidine.
What is the SMILES notation for 2-[3-[2-[(4-chloro-2-methoxyphenyl)methylimino]-4-(4-fluorophenyl)-1,3-thiazol-3-yl]propyl]guanidine?
The canonical SMILES for 2-[3-[2-[(4-chloro-2-methoxyphenyl)methylimino]-4-(4-fluorophenyl)-1,3-thiazol-3-yl]propyl]guanidine is COc1cc(Cl)ccc1C/N=c1\scc(-c2ccc(F)cc2)n1CCCN=C(N)N.
What is the InChIKey of 2-[3-[2-[(4-chloro-2-methoxyphenyl)methylimino]-4-(4-fluorophenyl)-1,3-thiazol-3-yl]propyl]guanidine?
The InChIKey is PLSIGWUESCWNDF-MEFGMAGPSA-N. The full InChI is InChI=1S/C21H23ClFN5OS/c1-29-19-11-16(22)6-3-15(19)12-27-21-28(10-2-9-26-20(24)25)18(13-30-21)14-4-7-17(23)8-5-14/h3-8,11,13H,2,9-10,12H2,1H3,(H4,24,25,26)/b27-21-.
What are the key properties of 2-[3-[2-[(4-chloro-2-methoxyphenyl)methylimino]-4-(4-fluorophenyl)-1,3-thiazol-3-yl]propyl]guanidine?
2-[3-[2-[(4-chloro-2-methoxyphenyl)methylimino]-4-(4-fluorophenyl)-1,3-thiazol-3-yl]propyl]guanidine has a molecular weight of 447.97 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[(4-chloro-2-methoxyphenyl)methylimino]-4-(4-fluorophenyl)-1,3-thiazol-3-yl]propyl]guanidine is sourced from PubChem (CID 22350996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).