2-[2-[3-[2-(4-chloro-2-methylphenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]propylamino]ethoxy]acetic acid

C23H25ClFN3O3S — CID 20815256

IUPAC2-[2-[3-[2-(4-chloro-2-methylphenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]propylamino]ethoxy]acetic acid
SMILESCc1cc(Cl)ccc1/N=c1\scc(-c2ccc(F)cc2)n1CCCNCCOCC(=O)O
InChIInChI=1S/C23H25ClFN3O3S/c1-16-13-18(24)5-8-20(16)27-23-28(11-2-9-26-10-12-31-14-22(29)30)21(15-32-23)17-3-6-19(25)7-4-17/h3-8,13,15,26H,2,9-12,14H2,1H3,(H,29,30)/b27-23-
InChIKeyOTRBTZQKNBNRCJ-VYIQYICTSA-N
MW477.99 g/mol
LogP4.63
Rot. Bonds11

About 2-[2-[3-[2-(4-chloro-2-methylphenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]propylamino]ethoxy]acetic acid

2-[2-[3-[2-(4-chloro-2-methylphenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]propylamino]ethoxy]acetic acid (PubChem CID 20815256) has the molecular formula C23H25ClFN3O3S and a molecular weight of 477.99 g/mol. Its IUPAC name is 2-[2-[3-[2-(4-chloro-2-methylphenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]propylamino]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[3-[2-(4-chloro-2-methylphenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]propylamino]ethoxy]acetic acid
PubChem CID20815256
Molecular FormulaC23H25ClFN3O3S
Molecular Weight477.99 g/mol
Exact Mass477.13
IUPAC Name2-[2-[3-[2-(4-chloro-2-methylphenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]propylamino]ethoxy]acetic acid
SMILESCc1cc(Cl)ccc1/N=c1\scc(-c2ccc(F)cc2)n1CCCNCCOCC(=O)O
InChIInChI=1S/C23H25ClFN3O3S/c1-16-13-18(24)5-8-20(16)27-23-28(11-2-9-26-10-12-31-14-22(29)30)21(15-32-23)17-3-6-19(25)7-4-17/h3-8,13,15,26H,2,9-12,14H2,1H3,(H,29,30)/b27-23-
InChIKeyOTRBTZQKNBNRCJ-VYIQYICTSA-N
XLogP4.63
TPSA75.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.99
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[2-(4-chloro-2-methylphenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]propylamino]ethoxy]acetic acid?
The IUPAC name of 2-[2-[3-[2-(4-chloro-2-methylphenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]propylamino]ethoxy]acetic acid (CID 20815256) is 2-[2-[3-[2-(4-chloro-2-methylphenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]propylamino]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[3-[2-(4-chloro-2-methylphenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]propylamino]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[3-[2-(4-chloro-2-methylphenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]propylamino]ethoxy]acetic acid is Cc1cc(Cl)ccc1/N=c1\scc(-c2ccc(F)cc2)n1CCCNCCOCC(=O)O.
What is the InChIKey of 2-[2-[3-[2-(4-chloro-2-methylphenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]propylamino]ethoxy]acetic acid?
The InChIKey is OTRBTZQKNBNRCJ-VYIQYICTSA-N. The full InChI is InChI=1S/C23H25ClFN3O3S/c1-16-13-18(24)5-8-20(16)27-23-28(11-2-9-26-10-12-31-14-22(29)30)21(15-32-23)17-3-6-19(25)7-4-17/h3-8,13,15,26H,2,9-12,14H2,1H3,(H,29,30)/b27-23-.
What are the key properties of 2-[2-[3-[2-(4-chloro-2-methylphenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]propylamino]ethoxy]acetic acid?
2-[2-[3-[2-(4-chloro-2-methylphenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]propylamino]ethoxy]acetic acid has a molecular weight of 477.99 g/mol, XLogP of 4.63, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[2-(4-chloro-2-methylphenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]propylamino]ethoxy]acetic acid is sourced from PubChem (CID 20815256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).