2-[(2,2-dichloroacetyl)amino]-3-oxo-N-(1,3-thiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]propanamide

C15H10Cl2F3N3O3S — CID 88696270

IUPAC2-[(2,2-dichloroacetyl)amino]-3-oxo-N-(1,3-thiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]propanamide
SMILESO=C(NC(C(=O)Nc1nccs1)C(=O)c1cccc(C(F)(F)F)c1)C(Cl)Cl
InChIInChI=1S/C15H10Cl2F3N3O3S/c16-11(17)13(26)22-9(12(25)23-14-21-4-5-27-14)10(24)7-2-1-3-8(6-7)15(18,19)20/h1-6,9,11H,(H,22,26)(H,21,23,25)
InChIKeyOJOYVXGLDZGNFC-UHFFFAOYSA-N
MW440.23 g/mol
LogP3.27
Rot. Bonds6

About 2-[(2,2-dichloroacetyl)amino]-3-oxo-N-(1,3-thiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]propanamide

2-[(2,2-dichloroacetyl)amino]-3-oxo-N-(1,3-thiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]propanamide (PubChem CID 88696270) has the molecular formula C15H10Cl2F3N3O3S and a molecular weight of 440.23 g/mol. Its IUPAC name is 2-[(2,2-dichloroacetyl)amino]-3-oxo-N-(1,3-thiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name2-[(2,2-dichloroacetyl)amino]-3-oxo-N-(1,3-thiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]propanamide
PubChem CID88696270
Molecular FormulaC15H10Cl2F3N3O3S
Molecular Weight440.23 g/mol
Exact Mass438.98
IUPAC Name2-[(2,2-dichloroacetyl)amino]-3-oxo-N-(1,3-thiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]propanamide
SMILESO=C(NC(C(=O)Nc1nccs1)C(=O)c1cccc(C(F)(F)F)c1)C(Cl)Cl
InChIInChI=1S/C15H10Cl2F3N3O3S/c16-11(17)13(26)22-9(12(25)23-14-21-4-5-27-14)10(24)7-2-1-3-8(6-7)15(18,19)20/h1-6,9,11H,(H,22,26)(H,21,23,25)
InChIKeyOJOYVXGLDZGNFC-UHFFFAOYSA-N
XLogP3.27
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.23
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[1,3-dioxo-1-(1,3-thiazol-2-ylamino)-3-[3-(trifluoromethyl)phenyl]propan-2-yl]pentanamide
CID 88648034
2-(2-chloropropanoylamino)-3-oxo-3-phenyl-N-(1,3-thiazol-2-yl)propanamide
CID 88648161
2-methyl-3-oxo-3-(1,3-thiazol-2-ylamino)propanoic acid;trifluoromethylbenzene
CID 88598154
2-[(2-chloro-3-methoxypropanoyl)amino]-3-(4-chlorophenyl)-3-oxo-N-(1,3-thiazol-2-yl)propanamide
CID 88631399
N-(1,3-thiazol-2-yl)-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide
CID 2376546
N-(1,3-thiazol-2-yl)-3-[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propanamide
CID 16588059
3-[2-[(2,2-dichloroacetyl)amino]-3-fluorophenyl]-3-oxo-N-(1,3-thiazol-2-yl)propanamide
CID 13381341
N-(4-propan-2-yl-1,3-thiazol-2-yl)-3-(trifluoromethyl)benzamide
CID 46674238
1-(1,3-thiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]propan-2-one
CID 79824667
2-[[3-(trifluoromethyl)benzoyl]amino]-1,3-thiazole-4-carbonyl chloride
CID 87544502
5-oxo-N-(1,3-thiazol-2-yl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 17456684
3-hydroxy-N-(1,3-thiazol-2-yl)benzamide
CID 17362164

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dichloroacetyl)amino]-3-oxo-N-(1,3-thiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 2-[(2,2-dichloroacetyl)amino]-3-oxo-N-(1,3-thiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]propanamide (CID 88696270) is 2-[(2,2-dichloroacetyl)amino]-3-oxo-N-(1,3-thiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 2-[(2,2-dichloroacetyl)amino]-3-oxo-N-(1,3-thiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 2-[(2,2-dichloroacetyl)amino]-3-oxo-N-(1,3-thiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]propanamide is O=C(NC(C(=O)Nc1nccs1)C(=O)c1cccc(C(F)(F)F)c1)C(Cl)Cl.
What is the InChIKey of 2-[(2,2-dichloroacetyl)amino]-3-oxo-N-(1,3-thiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]propanamide?
The InChIKey is OJOYVXGLDZGNFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2F3N3O3S/c16-11(17)13(26)22-9(12(25)23-14-21-4-5-27-14)10(24)7-2-1-3-8(6-7)15(18,19)20/h1-6,9,11H,(H,22,26)(H,21,23,25).
What are the key properties of 2-[(2,2-dichloroacetyl)amino]-3-oxo-N-(1,3-thiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]propanamide?
2-[(2,2-dichloroacetyl)amino]-3-oxo-N-(1,3-thiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 440.23 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dichloroacetyl)amino]-3-oxo-N-(1,3-thiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 88696270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).