2-(1-fluorobutyl)-1,1-dioxo-5-phenyl-4-(4-phenylbutylamino)-1,2-thiazol-3-one

C23H27FN2O3S — CID 69345994

IUPAC2-(1-fluorobutyl)-1,1-dioxo-5-phenyl-4-(4-phenylbutylamino)-1,2-thiazol-3-one
SMILESCCCC(F)N1C(=O)C(NCCCCc2ccccc2)=C(c2ccccc2)S1(=O)=O
InChIInChI=1S/C23H27FN2O3S/c1-2-11-20(24)26-23(27)21(22(30(26,28)29)19-15-7-4-8-16-19)25-17-10-9-14-18-12-5-3-6-13-18/h3-8,12-13,15-16,20,25H,2,9-11,14,17H2,1H3
InChIKeyKHTCAOUXYNPHQJ-UHFFFAOYSA-N
MW430.55 g/mol
LogP4.24
Rot. Bonds10

About 2-(1-fluorobutyl)-1,1-dioxo-5-phenyl-4-(4-phenylbutylamino)-1,2-thiazol-3-one

2-(1-fluorobutyl)-1,1-dioxo-5-phenyl-4-(4-phenylbutylamino)-1,2-thiazol-3-one (PubChem CID 69345994) has the molecular formula C23H27FN2O3S and a molecular weight of 430.55 g/mol. Its IUPAC name is 2-(1-fluorobutyl)-1,1-dioxo-5-phenyl-4-(4-phenylbutylamino)-1,2-thiazol-3-one.

Molecular Properties

Compound Name2-(1-fluorobutyl)-1,1-dioxo-5-phenyl-4-(4-phenylbutylamino)-1,2-thiazol-3-one
PubChem CID69345994
Molecular FormulaC23H27FN2O3S
Molecular Weight430.55 g/mol
Exact Mass430.17
IUPAC Name2-(1-fluorobutyl)-1,1-dioxo-5-phenyl-4-(4-phenylbutylamino)-1,2-thiazol-3-one
SMILESCCCC(F)N1C(=O)C(NCCCCc2ccccc2)=C(c2ccccc2)S1(=O)=O
InChIInChI=1S/C23H27FN2O3S/c1-2-11-20(24)26-23(27)21(22(30(26,28)29)19-15-7-4-8-16-19)25-17-10-9-14-18-12-5-3-6-13-18/h3-8,12-13,15-16,20,25H,2,9-11,14,17H2,1H3
InChIKeyKHTCAOUXYNPHQJ-UHFFFAOYSA-N
XLogP4.24
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-fluorobutyl)-1,1-dioxo-5-phenyl-4-(4-phenylbutylamino)-1,2-thiazol-3-one?
The IUPAC name of 2-(1-fluorobutyl)-1,1-dioxo-5-phenyl-4-(4-phenylbutylamino)-1,2-thiazol-3-one (CID 69345994) is 2-(1-fluorobutyl)-1,1-dioxo-5-phenyl-4-(4-phenylbutylamino)-1,2-thiazol-3-one.
What is the SMILES notation for 2-(1-fluorobutyl)-1,1-dioxo-5-phenyl-4-(4-phenylbutylamino)-1,2-thiazol-3-one?
The canonical SMILES for 2-(1-fluorobutyl)-1,1-dioxo-5-phenyl-4-(4-phenylbutylamino)-1,2-thiazol-3-one is CCCC(F)N1C(=O)C(NCCCCc2ccccc2)=C(c2ccccc2)S1(=O)=O.
What is the InChIKey of 2-(1-fluorobutyl)-1,1-dioxo-5-phenyl-4-(4-phenylbutylamino)-1,2-thiazol-3-one?
The InChIKey is KHTCAOUXYNPHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O3S/c1-2-11-20(24)26-23(27)21(22(30(26,28)29)19-15-7-4-8-16-19)25-17-10-9-14-18-12-5-3-6-13-18/h3-8,12-13,15-16,20,25H,2,9-11,14,17H2,1H3.
What are the key properties of 2-(1-fluorobutyl)-1,1-dioxo-5-phenyl-4-(4-phenylbutylamino)-1,2-thiazol-3-one?
2-(1-fluorobutyl)-1,1-dioxo-5-phenyl-4-(4-phenylbutylamino)-1,2-thiazol-3-one has a molecular weight of 430.55 g/mol, XLogP of 4.24, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-fluorobutyl)-1,1-dioxo-5-phenyl-4-(4-phenylbutylamino)-1,2-thiazol-3-one is sourced from PubChem (CID 69345994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).