N-(2-chlorophenyl)-3-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]propanamide

C19H16ClFN2OS2 — CID 34509783

IUPACN-(2-chlorophenyl)-3-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]propanamide
SMILESO=C(CCSCc1csc(-c2ccc(F)cc2)n1)Nc1ccccc1Cl
InChIInChI=1S/C19H16ClFN2OS2/c20-16-3-1-2-4-17(16)23-18(24)9-10-25-11-15-12-26-19(22-15)13-5-7-14(21)8-6-13/h1-8,12H,9-11H2,(H,23,24)
InChIKeyPJQZEMJVQXSJPH-UHFFFAOYSA-N
MW406.94 g/mol
LogP5.86
Rot. Bonds7

About N-(2-chlorophenyl)-3-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]propanamide

N-(2-chlorophenyl)-3-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]propanamide (PubChem CID 34509783) has the molecular formula C19H16ClFN2OS2 and a molecular weight of 406.94 g/mol. Its IUPAC name is N-(2-chlorophenyl)-3-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]propanamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-3-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]propanamide
PubChem CID34509783
Molecular FormulaC19H16ClFN2OS2
Molecular Weight406.94 g/mol
Exact Mass406.04
IUPAC NameN-(2-chlorophenyl)-3-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]propanamide
SMILESO=C(CCSCc1csc(-c2ccc(F)cc2)n1)Nc1ccccc1Cl
InChIInChI=1S/C19H16ClFN2OS2/c20-16-3-1-2-4-17(16)23-18(24)9-10-25-11-15-12-26-19(22-15)13-5-7-14(21)8-6-13/h1-8,12H,9-11H2,(H,23,24)
InChIKeyPJQZEMJVQXSJPH-UHFFFAOYSA-N
XLogP5.86
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.94
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-3-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]propanamide?
The IUPAC name of N-(2-chlorophenyl)-3-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]propanamide (CID 34509783) is N-(2-chlorophenyl)-3-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]propanamide.
What is the SMILES notation for N-(2-chlorophenyl)-3-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]propanamide?
The canonical SMILES for N-(2-chlorophenyl)-3-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]propanamide is O=C(CCSCc1csc(-c2ccc(F)cc2)n1)Nc1ccccc1Cl.
What is the InChIKey of N-(2-chlorophenyl)-3-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]propanamide?
The InChIKey is PJQZEMJVQXSJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN2OS2/c20-16-3-1-2-4-17(16)23-18(24)9-10-25-11-15-12-26-19(22-15)13-5-7-14(21)8-6-13/h1-8,12H,9-11H2,(H,23,24).
What are the key properties of N-(2-chlorophenyl)-3-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]propanamide?
N-(2-chlorophenyl)-3-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]propanamide has a molecular weight of 406.94 g/mol, XLogP of 5.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-3-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]propanamide is sourced from PubChem (CID 34509783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).