[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 2-acetamido-1,3-thiazole-4-carboxylate

C15H12ClF2N3O5S — CID 46604962

IUPAC[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 2-acetamido-1,3-thiazole-4-carboxylate
SMILESCC(=O)Nc1nc(C(=O)OCC(=O)Nc2ccc(OC(F)F)c(Cl)c2)cs1
InChIInChI=1S/C15H12ClF2N3O5S/c1-7(22)19-15-21-10(6-27-15)13(24)25-5-12(23)20-8-2-3-11(9(16)4-8)26-14(17)18/h2-4,6,14H,5H2,1H3,(H,20,23)(H,19,21,22)
InChIKeyPFZHYTSXCMPYDZ-UHFFFAOYSA-N
MW419.79 g/mol
LogP3.15
Rot. Bonds7

About [2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 2-acetamido-1,3-thiazole-4-carboxylate

[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 2-acetamido-1,3-thiazole-4-carboxylate (PubChem CID 46604962) has the molecular formula C15H12ClF2N3O5S and a molecular weight of 419.79 g/mol. Its IUPAC name is [2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 2-acetamido-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 2-acetamido-1,3-thiazole-4-carboxylate
PubChem CID46604962
Molecular FormulaC15H12ClF2N3O5S
Molecular Weight419.79 g/mol
Exact Mass419.02
IUPAC Name[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 2-acetamido-1,3-thiazole-4-carboxylate
SMILESCC(=O)Nc1nc(C(=O)OCC(=O)Nc2ccc(OC(F)F)c(Cl)c2)cs1
InChIInChI=1S/C15H12ClF2N3O5S/c1-7(22)19-15-21-10(6-27-15)13(24)25-5-12(23)20-8-2-3-11(9(16)4-8)26-14(17)18/h2-4,6,14H,5H2,1H3,(H,20,23)(H,19,21,22)
InChIKeyPFZHYTSXCMPYDZ-UHFFFAOYSA-N
XLogP3.15
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.79
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-acetamido-1,3-thiazole-4-carboxylate
CID 46605610
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 2687075
3-acetamido-N-[3-chloro-4-(difluoromethoxy)phenyl]propanamide
CID 16589515
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-acetamido-1,3-thiazole-4-carboxylate
CID 46604829
[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 16528284
[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 2-acetamido-2-cyclopentylacetate
CID 55460194
[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 16529519
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 16519426
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 2-acetamido-1,3-thiazole-4-carboxylate
CID 46605170
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-acetamido-1,3-thiazole-4-carboxylate
CID 46605035
[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 3-thiophen-3-ylpropanoate
CID 46814981
N-[3-chloro-4-(difluoromethoxy)phenyl]-4-(methylamino)butanamide
CID 61258739

Frequently Asked Questions

What is the IUPAC name of [2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 2-acetamido-1,3-thiazole-4-carboxylate?
The IUPAC name of [2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 2-acetamido-1,3-thiazole-4-carboxylate (CID 46604962) is [2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 2-acetamido-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 2-acetamido-1,3-thiazole-4-carboxylate?
The canonical SMILES for [2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 2-acetamido-1,3-thiazole-4-carboxylate is CC(=O)Nc1nc(C(=O)OCC(=O)Nc2ccc(OC(F)F)c(Cl)c2)cs1.
What is the InChIKey of [2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 2-acetamido-1,3-thiazole-4-carboxylate?
The InChIKey is PFZHYTSXCMPYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF2N3O5S/c1-7(22)19-15-21-10(6-27-15)13(24)25-5-12(23)20-8-2-3-11(9(16)4-8)26-14(17)18/h2-4,6,14H,5H2,1H3,(H,20,23)(H,19,21,22).
What are the key properties of [2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 2-acetamido-1,3-thiazole-4-carboxylate?
[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 2-acetamido-1,3-thiazole-4-carboxylate has a molecular weight of 419.79 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 2-acetamido-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 46604962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).