ethyl 2-[[4-(difluoromethylsulfonyl)benzoyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate

C20H24F2N2O5S2 — CID 55477841

IUPACethyl 2-[[4-(difluoromethylsulfonyl)benzoyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCCCCN(C(=O)c1ccc(S(=O)(=O)C(F)F)cc1)c1nc(C)c(C(=O)OCC)s1
InChIInChI=1S/C20H24F2N2O5S2/c1-4-6-7-12-24(20-23-13(3)16(30-20)18(26)29-5-2)17(25)14-8-10-15(11-9-14)31(27,28)19(21)22/h8-11,19H,4-7,12H2,1-3H3
InChIKeyQFCGHVLIZJRJOL-UHFFFAOYSA-N
MW474.55 g/mol
LogP4.46
Rot. Bonds10

About ethyl 2-[[4-(difluoromethylsulfonyl)benzoyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[[4-(difluoromethylsulfonyl)benzoyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 55477841) has the molecular formula C20H24F2N2O5S2 and a molecular weight of 474.55 g/mol. Its IUPAC name is ethyl 2-[[4-(difluoromethylsulfonyl)benzoyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-(difluoromethylsulfonyl)benzoyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID55477841
Molecular FormulaC20H24F2N2O5S2
Molecular Weight474.55 g/mol
Exact Mass474.11
IUPAC Nameethyl 2-[[4-(difluoromethylsulfonyl)benzoyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCCCCN(C(=O)c1ccc(S(=O)(=O)C(F)F)cc1)c1nc(C)c(C(=O)OCC)s1
InChIInChI=1S/C20H24F2N2O5S2/c1-4-6-7-12-24(20-23-13(3)16(30-20)18(26)29-5-2)17(25)14-8-10-15(11-9-14)31(27,28)19(21)22/h8-11,19H,4-7,12H2,1-3H3
InChIKeyQFCGHVLIZJRJOL-UHFFFAOYSA-N
XLogP4.46
TPSA93.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[3-(cyclopropylsulfamoyl)benzoyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55478355
ethyl 2-[(2,3-dimethylbenzoyl)-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 60553070
ethyl 2-[butyl-(3-chlorobenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 19589750
ethyl 4-methyl-2-[[4-(oxolan-2-ylmethoxy)benzoyl]-pentylamino]-1,3-thiazole-5-carboxylate
CID 55478680
ethyl 2-[[4-(2-methoxyethylamino)-3-nitrobenzoyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55477766
ethyl 4-methyl-2-[propyl-[3-(trifluoromethyl)benzoyl]amino]-1,3-thiazole-5-carboxylate
CID 17026452
ethyl 4-methyl-2-[(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carbonyl)-pentylamino]-1,3-thiazole-5-carboxylate
CID 30037998
ethyl 2-[(4-fluorophenyl)methyl-[4-(methylsulfonylmethyl)benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55372579
ethyl 2-[(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carbonyl)-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55579907
ethyl 2-[(4-fluorophenyl)methyl-[4-(methoxymethyl)benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55372577
ethyl 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55478756
ethyl 2-[2,3-dihydro-1-benzofuran-2-carbonyl(pentyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55478685

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(difluoromethylsulfonyl)benzoyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[4-(difluoromethylsulfonyl)benzoyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate (CID 55477841) is ethyl 2-[[4-(difluoromethylsulfonyl)benzoyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[4-(difluoromethylsulfonyl)benzoyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[4-(difluoromethylsulfonyl)benzoyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate is CCCCCN(C(=O)c1ccc(S(=O)(=O)C(F)F)cc1)c1nc(C)c(C(=O)OCC)s1.
What is the InChIKey of ethyl 2-[[4-(difluoromethylsulfonyl)benzoyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is QFCGHVLIZJRJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N2O5S2/c1-4-6-7-12-24(20-23-13(3)16(30-20)18(26)29-5-2)17(25)14-8-10-15(11-9-14)31(27,28)19(21)22/h8-11,19H,4-7,12H2,1-3H3.
What are the key properties of ethyl 2-[[4-(difluoromethylsulfonyl)benzoyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[[4-(difluoromethylsulfonyl)benzoyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 474.55 g/mol, XLogP of 4.46, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(difluoromethylsulfonyl)benzoyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 55477841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).