2-[[5-(4-fluorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-(3-methylbutyl)acetamide

C17H22FN3O3S — CID 135706401

IUPAC2-[[5-(4-fluorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-(3-methylbutyl)acetamide
SMILESCC1=C(c2ccc(F)cc2)S(=O)(=O)N/C1=N\CC(=O)NCCC(C)C
InChIInChI=1S/C17H22FN3O3S/c1-11(2)8-9-19-15(22)10-20-17-12(3)16(25(23,24)21-17)13-4-6-14(18)7-5-13/h4-7,11H,8-10H2,1-3H3,(H,19,22)(H,20,21)
InChIKeyUOUJWAHEGXKEBT-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.05
Rot. Bonds6

About 2-[[5-(4-fluorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-(3-methylbutyl)acetamide

2-[[5-(4-fluorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-(3-methylbutyl)acetamide (PubChem CID 135706401) has the molecular formula C17H22FN3O3S and a molecular weight of 367.45 g/mol. Its IUPAC name is 2-[[5-(4-fluorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-(3-methylbutyl)acetamide.

Molecular Properties

Compound Name2-[[5-(4-fluorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-(3-methylbutyl)acetamide
PubChem CID135706401
Molecular FormulaC17H22FN3O3S
Molecular Weight367.45 g/mol
Exact Mass367.14
IUPAC Name2-[[5-(4-fluorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-(3-methylbutyl)acetamide
SMILESCC1=C(c2ccc(F)cc2)S(=O)(=O)N/C1=N\CC(=O)NCCC(C)C
InChIInChI=1S/C17H22FN3O3S/c1-11(2)8-9-19-15(22)10-20-17-12(3)16(25(23,24)21-17)13-4-6-14(18)7-5-13/h4-7,11H,8-10H2,1-3H3,(H,19,22)(H,20,21)
InChIKeyUOUJWAHEGXKEBT-UHFFFAOYSA-N
XLogP2.05
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-fluorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-(3-methylbutyl)acetamide?
The IUPAC name of 2-[[5-(4-fluorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-(3-methylbutyl)acetamide (CID 135706401) is 2-[[5-(4-fluorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-(3-methylbutyl)acetamide.
What is the SMILES notation for 2-[[5-(4-fluorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-(3-methylbutyl)acetamide?
The canonical SMILES for 2-[[5-(4-fluorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-(3-methylbutyl)acetamide is CC1=C(c2ccc(F)cc2)S(=O)(=O)N/C1=N\CC(=O)NCCC(C)C.
What is the InChIKey of 2-[[5-(4-fluorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-(3-methylbutyl)acetamide?
The InChIKey is UOUJWAHEGXKEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O3S/c1-11(2)8-9-19-15(22)10-20-17-12(3)16(25(23,24)21-17)13-4-6-14(18)7-5-13/h4-7,11H,8-10H2,1-3H3,(H,19,22)(H,20,21).
What are the key properties of 2-[[5-(4-fluorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-(3-methylbutyl)acetamide?
2-[[5-(4-fluorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-(3-methylbutyl)acetamide has a molecular weight of 367.45 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-fluorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-(3-methylbutyl)acetamide is sourced from PubChem (CID 135706401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).