methyl 3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoate

C11H13N3O2S — CID 142115157

IUPACmethyl 3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoate
SMILESCOC(=O)CCc1cn(Cc2cncs2)cn1
InChIInChI=1S/C11H13N3O2S/c1-16-11(15)3-2-9-5-14(7-13-9)6-10-4-12-8-17-10/h4-5,7-8H,2-3,6H2,1H3
InChIKeyCFTHFZLVPWPPAW-UHFFFAOYSA-N
MW251.31 g/mol
LogP1.49
Rot. Bonds5

About methyl 3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoate

methyl 3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoate (PubChem CID 142115157) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is methyl 3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoate
PubChem CID142115157
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Namemethyl 3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoate
SMILESCOC(=O)CCc1cn(Cc2cncs2)cn1
InChIInChI=1S/C11H13N3O2S/c1-16-11(15)3-2-9-5-14(7-13-9)6-10-4-12-8-17-10/h4-5,7-8H,2-3,6H2,1H3
InChIKeyCFTHFZLVPWPPAW-UHFFFAOYSA-N
XLogP1.49
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoate?
The IUPAC name of methyl 3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoate (CID 142115157) is methyl 3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoate.
What is the SMILES notation for methyl 3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoate?
The canonical SMILES for methyl 3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoate is COC(=O)CCc1cn(Cc2cncs2)cn1.
What is the InChIKey of methyl 3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoate?
The InChIKey is CFTHFZLVPWPPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S/c1-16-11(15)3-2-9-5-14(7-13-9)6-10-4-12-8-17-10/h4-5,7-8H,2-3,6H2,1H3.
What are the key properties of methyl 3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoate?
methyl 3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoate has a molecular weight of 251.31 g/mol, XLogP of 1.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoate is sourced from PubChem (CID 142115157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).