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

C21H22FN3O3S — CID 135706442

IUPAC2-[[4-ethyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-[(2-fluorophenyl)methyl]acetamide
SMILESCCC1=C(c2ccc(C)cc2)S(=O)(=O)N/C1=N\CC(=O)NCc1ccccc1F
InChIInChI=1S/C21H22FN3O3S/c1-3-17-20(15-10-8-14(2)9-11-15)29(27,28)25-21(17)24-13-19(26)23-12-16-6-4-5-7-18(16)22/h4-11H,3,12-13H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyCGRUFKMWFXMRPC-UHFFFAOYSA-N
MW415.49 g/mol
LogP2.90
Rot. Bonds6

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

2-[[4-ethyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-[(2-fluorophenyl)methyl]acetamide (PubChem CID 135706442) has the molecular formula C21H22FN3O3S and a molecular weight of 415.49 g/mol. Its IUPAC name is 2-[[4-ethyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-[(2-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[[4-ethyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-[(2-fluorophenyl)methyl]acetamide
PubChem CID135706442
Molecular FormulaC21H22FN3O3S
Molecular Weight415.49 g/mol
Exact Mass415.14
IUPAC Name2-[[4-ethyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-[(2-fluorophenyl)methyl]acetamide
SMILESCCC1=C(c2ccc(C)cc2)S(=O)(=O)N/C1=N\CC(=O)NCc1ccccc1F
InChIInChI=1S/C21H22FN3O3S/c1-3-17-20(15-10-8-14(2)9-11-15)29(27,28)25-21(17)24-13-19(26)23-12-16-6-4-5-7-18(16)22/h4-11H,3,12-13H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyCGRUFKMWFXMRPC-UHFFFAOYSA-N
XLogP2.90
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 52.90
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-[[4-ethyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-[(2-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[[4-ethyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-[(2-fluorophenyl)methyl]acetamide (CID 135706442) is 2-[[4-ethyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-[(2-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[[4-ethyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-[(2-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[[4-ethyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-[(2-fluorophenyl)methyl]acetamide is CCC1=C(c2ccc(C)cc2)S(=O)(=O)N/C1=N\CC(=O)NCc1ccccc1F.
What is the InChIKey of 2-[[4-ethyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-[(2-fluorophenyl)methyl]acetamide?
The InChIKey is CGRUFKMWFXMRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3S/c1-3-17-20(15-10-8-14(2)9-11-15)29(27,28)25-21(17)24-13-19(26)23-12-16-6-4-5-7-18(16)22/h4-11H,3,12-13H2,1-2H3,(H,23,26)(H,24,25).
What are the key properties of 2-[[4-ethyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-[(2-fluorophenyl)methyl]acetamide?
2-[[4-ethyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-[(2-fluorophenyl)methyl]acetamide has a molecular weight of 415.49 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-[(2-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 135706442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).