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

C14H17N3O2S2 — CID 99834635

IUPACethyl 2-[(2R)-1-(1,3-thiazol-5-ylmethyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc([C@H]2CCCN2Cc2cncs2)n1
InChIInChI=1S/C14H17N3O2S2/c1-2-19-14(18)11-8-20-13(16-11)12-4-3-5-17(12)7-10-6-15-9-21-10/h6,8-9,12H,2-5,7H2,1H3/t12-/m1/s1
InChIKeyIYHBELLEHCVQSM-GFCCVEGCSA-N
MW323.44 g/mol
LogP3.11
Rot. Bonds5

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

ethyl 2-[(2R)-1-(1,3-thiazol-5-ylmethyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate (PubChem CID 99834635) has the molecular formula C14H17N3O2S2 and a molecular weight of 323.44 g/mol. Its IUPAC name is ethyl 2-[(2R)-1-(1,3-thiazol-5-ylmethyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2R)-1-(1,3-thiazol-5-ylmethyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate
PubChem CID99834635
Molecular FormulaC14H17N3O2S2
Molecular Weight323.44 g/mol
Exact Mass323.08
IUPAC Nameethyl 2-[(2R)-1-(1,3-thiazol-5-ylmethyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc([C@H]2CCCN2Cc2cncs2)n1
InChIInChI=1S/C14H17N3O2S2/c1-2-19-14(18)11-8-20-13(16-11)12-4-3-5-17(12)7-10-6-15-9-21-10/h6,8-9,12H,2-5,7H2,1H3/t12-/m1/s1
InChIKeyIYHBELLEHCVQSM-GFCCVEGCSA-N
XLogP3.11
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R)-1-(1,3-thiazol-5-ylmethyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[(2R)-1-(1,3-thiazol-5-ylmethyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate (CID 99834635) is ethyl 2-[(2R)-1-(1,3-thiazol-5-ylmethyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[(2R)-1-(1,3-thiazol-5-ylmethyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[(2R)-1-(1,3-thiazol-5-ylmethyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc([C@H]2CCCN2Cc2cncs2)n1.
What is the InChIKey of ethyl 2-[(2R)-1-(1,3-thiazol-5-ylmethyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is IYHBELLEHCVQSM-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H17N3O2S2/c1-2-19-14(18)11-8-20-13(16-11)12-4-3-5-17(12)7-10-6-15-9-21-10/h6,8-9,12H,2-5,7H2,1H3/t12-/m1/s1.
What are the key properties of ethyl 2-[(2R)-1-(1,3-thiazol-5-ylmethyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate?
ethyl 2-[(2R)-1-(1,3-thiazol-5-ylmethyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 323.44 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2R)-1-(1,3-thiazol-5-ylmethyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 99834635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).