2-[(3E)-3-(2-amino-4-oxo-1,3-thiazol-5-ylidene)-2-oxoindol-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

C20H13F3N4O3S — CID 50741317

IUPAC2-[(3E)-3-(2-amino-4-oxo-1,3-thiazol-5-ylidene)-2-oxoindol-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESNC1=NC(=O)/C(=C2\C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)c3ccccc32)S1
InChIInChI=1S/C20H13F3N4O3S/c21-20(22,23)11-6-2-3-7-12(11)25-14(28)9-27-13-8-4-1-5-10(13)15(18(27)30)16-17(29)26-19(24)31-16/h1-8H,9H2,(H,25,28)(H2,24,26,29)/b16-15+
InChIKeyOBIOCGXVWIECBT-FOCLMDBBSA-N
MW446.41 g/mol
LogP2.99
Rot. Bonds3

About 2-[(3E)-3-(2-amino-4-oxo-1,3-thiazol-5-ylidene)-2-oxoindol-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

2-[(3E)-3-(2-amino-4-oxo-1,3-thiazol-5-ylidene)-2-oxoindol-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 50741317) has the molecular formula C20H13F3N4O3S and a molecular weight of 446.41 g/mol. Its IUPAC name is 2-[(3E)-3-(2-amino-4-oxo-1,3-thiazol-5-ylidene)-2-oxoindol-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(3E)-3-(2-amino-4-oxo-1,3-thiazol-5-ylidene)-2-oxoindol-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID50741317
Molecular FormulaC20H13F3N4O3S
Molecular Weight446.41 g/mol
Exact Mass446.07
IUPAC Name2-[(3E)-3-(2-amino-4-oxo-1,3-thiazol-5-ylidene)-2-oxoindol-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESNC1=NC(=O)/C(=C2\C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)c3ccccc32)S1
InChIInChI=1S/C20H13F3N4O3S/c21-20(22,23)11-6-2-3-7-12(11)25-14(28)9-27-13-8-4-1-5-10(13)15(18(27)30)16-17(29)26-19(24)31-16/h1-8H,9H2,(H,25,28)(H2,24,26,29)/b16-15+
InChIKeyOBIOCGXVWIECBT-FOCLMDBBSA-N
XLogP2.99
TPSA104.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.41
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(3E)-3-(2-amino-4-oxo-1,3-thiazol-5-ylidene)-2-oxoindol-1-yl]-N-(4-chlorophenyl)acetamide
CID 50741405
2-(2-oxobenzo[cd]indol-1-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 989246
(5E)-2-amino-5-[1-(2-chloroethyl)-2-oxoindol-3-ylidene]-1,3-thiazol-4-one
CID 1201006
(5E)-2-amino-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-1,3-thiazol-4-one
CID 56698456
2-[(3E)-3-(2-amino-4-oxo-1,3-thiazol-5-ylidene)-5-bromo-2-oxoindol-1-yl]-N-(4-fluorophenyl)acetamide
CID 50741336
N-(2-fluorophenyl)-2-[(3E)-2-oxo-3-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetamide
CID 2060683
N-[2-(trifluoromethyl)phenyl]-2-(1,1,3-trioxo-2-phenyl-1λ6,2,4-benzothiadiazin-4-yl)acetamide
CID 22588592
4-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)-N-[2-(trifluoromethyl)phenyl]butanamide
CID 22553337
2-[(5Z)-5-[2-(4-methylanilino)-2-oxoethylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 1388288
2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 98186401
2-(1,3-dioxoisoindol-2-yl)-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]acetamide
CID 19189022
2-[(3E)-3-(4-amino-2-oxo-1,3-thiazol-5-ylidene)-5-bromo-2-oxoindol-1-yl]-N-(2-methylphenyl)acetamide
CID 50741338

Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-3-(2-amino-4-oxo-1,3-thiazol-5-ylidene)-2-oxoindol-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[(3E)-3-(2-amino-4-oxo-1,3-thiazol-5-ylidene)-2-oxoindol-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 50741317) is 2-[(3E)-3-(2-amino-4-oxo-1,3-thiazol-5-ylidene)-2-oxoindol-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[(3E)-3-(2-amino-4-oxo-1,3-thiazol-5-ylidene)-2-oxoindol-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[(3E)-3-(2-amino-4-oxo-1,3-thiazol-5-ylidene)-2-oxoindol-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is NC1=NC(=O)/C(=C2\C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)c3ccccc32)S1.
What is the InChIKey of 2-[(3E)-3-(2-amino-4-oxo-1,3-thiazol-5-ylidene)-2-oxoindol-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is OBIOCGXVWIECBT-FOCLMDBBSA-N. The full InChI is InChI=1S/C20H13F3N4O3S/c21-20(22,23)11-6-2-3-7-12(11)25-14(28)9-27-13-8-4-1-5-10(13)15(18(27)30)16-17(29)26-19(24)31-16/h1-8H,9H2,(H,25,28)(H2,24,26,29)/b16-15+.
What are the key properties of 2-[(3E)-3-(2-amino-4-oxo-1,3-thiazol-5-ylidene)-2-oxoindol-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[(3E)-3-(2-amino-4-oxo-1,3-thiazol-5-ylidene)-2-oxoindol-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 446.41 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-3-(2-amino-4-oxo-1,3-thiazol-5-ylidene)-2-oxoindol-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 50741317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).