ethyl 2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-1,3-thiazole-4-carboxylate

C18H21N3O5S2 — CID 40850830

IUPACethyl 2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(C)cc2)n1
InChIInChI=1S/C18H21N3O5S2/c1-3-26-17(23)14-11-27-18(19-14)20-16(22)15-5-4-10-21(15)28(24,25)13-8-6-12(2)7-9-13/h6-9,11,15H,3-5,10H2,1-2H3,(H,19,20,22)/t15-/m0/s1
InChIKeyUPLMIVDUWBOWCC-HNNXBMFYSA-N
MW423.52 g/mol
LogP2.42
Rot. Bonds6

About ethyl 2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-1,3-thiazole-4-carboxylate

ethyl 2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 40850830) has the molecular formula C18H21N3O5S2 and a molecular weight of 423.52 g/mol. Its IUPAC name is ethyl 2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-1,3-thiazole-4-carboxylate
PubChem CID40850830
Molecular FormulaC18H21N3O5S2
Molecular Weight423.52 g/mol
Exact Mass423.09
IUPAC Nameethyl 2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(C)cc2)n1
InChIInChI=1S/C18H21N3O5S2/c1-3-26-17(23)14-11-27-18(19-14)20-16(22)15-5-4-10-21(15)28(24,25)13-8-6-12(2)7-9-13/h6-9,11,15H,3-5,10H2,1-2H3,(H,19,20,22)/t15-/m0/s1
InChIKeyUPLMIVDUWBOWCC-HNNXBMFYSA-N
XLogP2.42
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-1-(4-methylphenyl)sulfonyl-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
CID 46680103
1-(4-methylphenyl)sulfonyl-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
CID 16827331
ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 25421169
(2R)-N-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 1084740
1-(4-methylphenyl)sulfonyl-N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
CID 16827355
N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16827444
ethyl 3-[[(2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
CID 40857894
ethyl 2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 55583425
ethyl 2-[[1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 16827626
1-(4-methylphenyl)sulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 2948520
1-(4-methylphenyl)sulfonyl-N-[3-(4-methyl-1,3-thiazol-2-yl)thiophen-2-yl]pyrrolidine-2-carboxamide
CID 16827451
1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propan-1-one
CID 12643847

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-1,3-thiazole-4-carboxylate (CID 40850830) is ethyl 2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(C)cc2)n1.
What is the InChIKey of ethyl 2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-1,3-thiazole-4-carboxylate?
The InChIKey is UPLMIVDUWBOWCC-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H21N3O5S2/c1-3-26-17(23)14-11-27-18(19-14)20-16(22)15-5-4-10-21(15)28(24,25)13-8-6-12(2)7-9-13/h6-9,11,15H,3-5,10H2,1-2H3,(H,19,20,22)/t15-/m0/s1.
What are the key properties of ethyl 2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-1,3-thiazole-4-carboxylate?
ethyl 2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 423.52 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 40850830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).