[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate

C20H15ClF2N2O4S — CID 55442490

IUPAC[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate
SMILESCC(OC(=O)c1csc(-c2ccc(Cl)cc2)n1)C(=O)Nc1ccccc1OC(F)F
InChIInChI=1S/C20H15ClF2N2O4S/c1-11(17(26)24-14-4-2-3-5-16(14)29-20(22)23)28-19(27)15-10-30-18(25-15)12-6-8-13(21)9-7-12/h2-11,20H,1H3,(H,24,26)
InChIKeyXNEDDLFRSISLAP-UHFFFAOYSA-N
MW452.87 g/mol
LogP5.25
Rot. Bonds7

About [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate

[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate (PubChem CID 55442490) has the molecular formula C20H15ClF2N2O4S and a molecular weight of 452.87 g/mol. Its IUPAC name is [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate
PubChem CID55442490
Molecular FormulaC20H15ClF2N2O4S
Molecular Weight452.87 g/mol
Exact Mass452.04
IUPAC Name[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate
SMILESCC(OC(=O)c1csc(-c2ccc(Cl)cc2)n1)C(=O)Nc1ccccc1OC(F)F
InChIInChI=1S/C20H15ClF2N2O4S/c1-11(17(26)24-14-4-2-3-5-16(14)29-20(22)23)28-19(27)15-10-30-18(25-15)12-6-8-13(21)9-7-12/h2-11,20H,1H3,(H,24,26)
InChIKeyXNEDDLFRSISLAP-UHFFFAOYSA-N
XLogP5.25
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.87
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-phenyl-1,3-thiazole-4-carboxylate
CID 9310493
[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 55442466
[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 2-phenyl-1,3-thiazole-4-carboxylate
CID 9310510
[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 46827293
[1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 46827271
[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate
CID 46618220
[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 4-chloro-1H-pyrrole-2-carboxylate
CID 55425996
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 55392939
[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-thiophen-2-yl-1,3-thiazole-4-carboxylate
CID 8976815
[1-(2-acetylanilino)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate
CID 46660375
[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 46630049
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-phenyl-1,3-thiazole-4-carboxylate
CID 9310461

Frequently Asked Questions

What is the IUPAC name of [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate (CID 55442490) is [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate is CC(OC(=O)c1csc(-c2ccc(Cl)cc2)n1)C(=O)Nc1ccccc1OC(F)F.
What is the InChIKey of [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is XNEDDLFRSISLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF2N2O4S/c1-11(17(26)24-14-4-2-3-5-16(14)29-20(22)23)28-19(27)15-10-30-18(25-15)12-6-8-13(21)9-7-12/h2-11,20H,1H3,(H,24,26).
What are the key properties of [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate?
[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 452.87 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 55442490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).