2-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]-N-(2-hydroxyethyl)acetamide

C24H26ClF3N4O3S — CID 20815269

IUPAC2-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]-N-(2-hydroxyethyl)acetamide
SMILESO=C(CNCCCn1c(-c2ccc(OC(F)(F)F)cc2)cs/c1=N\Cc1ccc(Cl)cc1)NCCO
InChIInChI=1S/C24H26ClF3N4O3S/c25-19-6-2-17(3-7-19)14-31-23-32(12-1-10-29-15-22(34)30-11-13-33)21(16-36-23)18-4-8-20(9-5-18)35-24(26,27)28/h2-9,16,29,33H,1,10-15H2,(H,30,34)/b31-23-
InChIKeyKNLRWWYRKNXVAO-SXBRIOAWSA-N
MW543.01 g/mol
LogP3.96
Rot. Bonds12

About 2-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]-N-(2-hydroxyethyl)acetamide

2-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]-N-(2-hydroxyethyl)acetamide (PubChem CID 20815269) has the molecular formula C24H26ClF3N4O3S and a molecular weight of 543.01 g/mol. Its IUPAC name is 2-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]-N-(2-hydroxyethyl)acetamide.

Molecular Properties

Compound Name2-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]-N-(2-hydroxyethyl)acetamide
PubChem CID20815269
Molecular FormulaC24H26ClF3N4O3S
Molecular Weight543.01 g/mol
Exact Mass542.14
IUPAC Name2-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]-N-(2-hydroxyethyl)acetamide
SMILESO=C(CNCCCn1c(-c2ccc(OC(F)(F)F)cc2)cs/c1=N\Cc1ccc(Cl)cc1)NCCO
InChIInChI=1S/C24H26ClF3N4O3S/c25-19-6-2-17(3-7-19)14-31-23-32(12-1-10-29-15-22(34)30-11-13-33)21(16-36-23)18-4-8-20(9-5-18)35-24(26,27)28/h2-9,16,29,33H,1,10-15H2,(H,30,34)/b31-23-
InChIKeyKNLRWWYRKNXVAO-SXBRIOAWSA-N
XLogP3.96
TPSA87.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.01
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]-N-(2-hydroxyethyl)acetamide?
The IUPAC name of 2-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]-N-(2-hydroxyethyl)acetamide (CID 20815269) is 2-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]-N-(2-hydroxyethyl)acetamide.
What is the SMILES notation for 2-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]-N-(2-hydroxyethyl)acetamide?
The canonical SMILES for 2-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]-N-(2-hydroxyethyl)acetamide is O=C(CNCCCn1c(-c2ccc(OC(F)(F)F)cc2)cs/c1=N\Cc1ccc(Cl)cc1)NCCO.
What is the InChIKey of 2-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]-N-(2-hydroxyethyl)acetamide?
The InChIKey is KNLRWWYRKNXVAO-SXBRIOAWSA-N. The full InChI is InChI=1S/C24H26ClF3N4O3S/c25-19-6-2-17(3-7-19)14-31-23-32(12-1-10-29-15-22(34)30-11-13-33)21(16-36-23)18-4-8-20(9-5-18)35-24(26,27)28/h2-9,16,29,33H,1,10-15H2,(H,30,34)/b31-23-.
What are the key properties of 2-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]-N-(2-hydroxyethyl)acetamide?
2-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]-N-(2-hydroxyethyl)acetamide has a molecular weight of 543.01 g/mol, XLogP of 3.96, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]-N-(2-hydroxyethyl)acetamide is sourced from PubChem (CID 20815269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).