ethyl 2-[(2R,5S)-5-(4-ethoxycarbonyl-1,3-thiazol-2-yl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate

C16H19N3O4S2 — CID 11303571

IUPACethyl 2-[(2R,5S)-5-(4-ethoxycarbonyl-1,3-thiazol-2-yl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc([C@@H]2CC[C@H](c3nc(C(=O)OCC)cs3)N2)n1
InChIInChI=1S/C16H19N3O4S2/c1-3-22-15(20)11-7-24-13(18-11)9-5-6-10(17-9)14-19-12(8-25-14)16(21)23-4-2/h7-10,17H,3-6H2,1-2H3/t9-,10+
InChIKeyQVYSXRLPIQZSDG-AOOOYVTPSA-N
MW381.48 g/mol
LogP3.12
Rot. Bonds6

About ethyl 2-[(2R,5S)-5-(4-ethoxycarbonyl-1,3-thiazol-2-yl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate

ethyl 2-[(2R,5S)-5-(4-ethoxycarbonyl-1,3-thiazol-2-yl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate (PubChem CID 11303571) has the molecular formula C16H19N3O4S2 and a molecular weight of 381.48 g/mol. Its IUPAC name is ethyl 2-[(2R,5S)-5-(4-ethoxycarbonyl-1,3-thiazol-2-yl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2R,5S)-5-(4-ethoxycarbonyl-1,3-thiazol-2-yl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate
PubChem CID11303571
Molecular FormulaC16H19N3O4S2
Molecular Weight381.48 g/mol
Exact Mass381.08
IUPAC Nameethyl 2-[(2R,5S)-5-(4-ethoxycarbonyl-1,3-thiazol-2-yl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc([C@@H]2CC[C@H](c3nc(C(=O)OCC)cs3)N2)n1
InChIInChI=1S/C16H19N3O4S2/c1-3-22-15(20)11-7-24-13(18-11)9-5-6-10(17-9)14-19-12(8-25-14)16(21)23-4-2/h7-10,17H,3-6H2,1-2H3/t9-,10+
InChIKeyQVYSXRLPIQZSDG-AOOOYVTPSA-N
XLogP3.12
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

Ethyl 2-(pyrrolidin-2-yl)-1,3-thiazole-4-carboxylate
CID 485045
seco(amido)-QZ59S-SSS N-(tertButyloxycarbonyl) Ethyl Carboxylate
CID 72793813
ethyl 2-[2-[2-[(1R)-1-amino-2-methylpropyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate
CID 137636116
ethyl 2-[2-[2-[(1S)-1-aminoethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate
CID 137647158
ethyl 2-[2-[2-[(1S)-1-amino-2-methylpropyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate
CID 137652322
ethyl 2-[2-[2-[(1S)-1-amino-2-cyclohexylethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate
CID 137659723
ethyl 2-[2-[2-[(1R)-1-aminoethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate
CID 137662325
ethyl 2-[2-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate
CID 122195757
ethyl 2-[2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate
CID 122195758
Ethyl 2-[6-(4-ethoxycarbonyl-1,3-thiazol-2-yl)hexyl]-1,3-thiazole-4-carboxylate
CID 370577
Ethyl 2-[1-(2-oxopyrrolidin-3-yl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate
CID 121534248
tert-butyl (4S)-4-[4-[(4S)-4-(4-methoxycarbonyl-1,3-thiazol-2-yl)-1,3-thiazolidin-2-yl]-1,3-thiazol-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 15947309

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R,5S)-5-(4-ethoxycarbonyl-1,3-thiazol-2-yl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[(2R,5S)-5-(4-ethoxycarbonyl-1,3-thiazol-2-yl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate (CID 11303571) is ethyl 2-[(2R,5S)-5-(4-ethoxycarbonyl-1,3-thiazol-2-yl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[(2R,5S)-5-(4-ethoxycarbonyl-1,3-thiazol-2-yl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[(2R,5S)-5-(4-ethoxycarbonyl-1,3-thiazol-2-yl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc([C@@H]2CC[C@H](c3nc(C(=O)OCC)cs3)N2)n1.
What is the InChIKey of ethyl 2-[(2R,5S)-5-(4-ethoxycarbonyl-1,3-thiazol-2-yl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is QVYSXRLPIQZSDG-AOOOYVTPSA-N. The full InChI is InChI=1S/C16H19N3O4S2/c1-3-22-15(20)11-7-24-13(18-11)9-5-6-10(17-9)14-19-12(8-25-14)16(21)23-4-2/h7-10,17H,3-6H2,1-2H3/t9-,10+.
What are the key properties of ethyl 2-[(2R,5S)-5-(4-ethoxycarbonyl-1,3-thiazol-2-yl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate?
ethyl 2-[(2R,5S)-5-(4-ethoxycarbonyl-1,3-thiazol-2-yl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 381.48 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2R,5S)-5-(4-ethoxycarbonyl-1,3-thiazol-2-yl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 11303571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).