ethyl 2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate

C23H23N3O5S2 — CID 55583425

IUPACethyl 2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)C2CCCN2S(=O)(=O)c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C23H23N3O5S2/c1-2-31-22(28)20-19(16-10-5-3-6-11-16)24-23(32-20)25-21(27)18-14-9-15-26(18)33(29,30)17-12-7-4-8-13-17/h3-8,10-13,18H,2,9,14-15H2,1H3,(H,24,25,27)
InChIKeyODFAZSCOILVFRE-UHFFFAOYSA-N
MW485.59 g/mol
LogP3.78
Rot. Bonds7

About ethyl 2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate

ethyl 2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate (PubChem CID 55583425) has the molecular formula C23H23N3O5S2 and a molecular weight of 485.59 g/mol. Its IUPAC name is ethyl 2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
PubChem CID55583425
Molecular FormulaC23H23N3O5S2
Molecular Weight485.59 g/mol
Exact Mass485.11
IUPAC Nameethyl 2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)C2CCCN2S(=O)(=O)c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C23H23N3O5S2/c1-2-31-22(28)20-19(16-10-5-3-6-11-16)24-23(32-20)25-21(27)18-14-9-15-26(18)33(29,30)17-12-7-4-8-13-17/h3-8,10-13,18H,2,9,14-15H2,1H3,(H,24,25,27)
InChIKeyODFAZSCOILVFRE-UHFFFAOYSA-N
XLogP3.78
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[[1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 16827626
N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16827314
ethyl 2-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 16861535
ethyl 2-(cyclohexanecarbonylamino)-4-phenyl-1,3-thiazole-5-carboxylate
CID 3417747
N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 16827506
(2S)-1-(4-methylphenyl)sulfonyl-N-(4-methyl-5-phenyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 39189814
ethyl 2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-1,3-thiazole-4-carboxylate
CID 40850830
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16827627
1-(benzenesulfonyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)piperidine-2-carboxamide
CID 18077763
4-[(5-ethoxycarbonyl-4-phenyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid
CID 752797
ethyl 2-[[2-(methylamino)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate;hydrochloride
CID 120703572
ethyl 2-[(2-ethylsulfonylbenzoyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 41028409

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate (CID 55583425) is ethyl 2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)C2CCCN2S(=O)(=O)c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of ethyl 2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate?
The InChIKey is ODFAZSCOILVFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5S2/c1-2-31-22(28)20-19(16-10-5-3-6-11-16)24-23(32-20)25-21(27)18-14-9-15-26(18)33(29,30)17-12-7-4-8-13-17/h3-8,10-13,18H,2,9,14-15H2,1H3,(H,24,25,27).
What are the key properties of ethyl 2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate?
ethyl 2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate has a molecular weight of 485.59 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 55583425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).