methyl 2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate

C21H20N2O5S2 — CID 73333391

IUPACmethyl 2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3ccccc3)c(C(=O)OC)s2)cc1
InChIInChI=1S/C21H20N2O5S2/c1-3-30(26,27)16-11-9-14(10-12-16)13-17(24)22-21-23-18(15-7-5-4-6-8-15)19(29-21)20(25)28-2/h4-12H,3,13H2,1-2H3,(H,22,23,24)
InChIKeyCLNVNBONGGZZSR-UHFFFAOYSA-N
MW444.53 g/mol
LogP3.57
Rot. Bonds7

About methyl 2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate

methyl 2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate (PubChem CID 73333391) has the molecular formula C21H20N2O5S2 and a molecular weight of 444.53 g/mol. Its IUPAC name is methyl 2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
PubChem CID73333391
Molecular FormulaC21H20N2O5S2
Molecular Weight444.53 g/mol
Exact Mass444.08
IUPAC Namemethyl 2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3ccccc3)c(C(=O)OC)s2)cc1
InChIInChI=1S/C21H20N2O5S2/c1-3-30(26,27)16-11-9-14(10-12-16)13-17(24)22-21-23-18(15-7-5-4-6-8-15)19(29-21)20(25)28-2/h4-12H,3,13H2,1-2H3,(H,22,23,24)
InChIKeyCLNVNBONGGZZSR-UHFFFAOYSA-N
XLogP3.57
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate (CID 73333391) is methyl 2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate is CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3ccccc3)c(C(=O)OC)s2)cc1.
What is the InChIKey of methyl 2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate?
The InChIKey is CLNVNBONGGZZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5S2/c1-3-30(26,27)16-11-9-14(10-12-16)13-17(24)22-21-23-18(15-7-5-4-6-8-15)19(29-21)20(25)28-2/h4-12H,3,13H2,1-2H3,(H,22,23,24).
What are the key properties of methyl 2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate?
methyl 2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate has a molecular weight of 444.53 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 73333391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).