ethyl 3-[4,5-bis(phenylmethoxymethyl)-1,3-thiazol-2-yl]propanoate

C24H27NO4S — CID 175398784

IUPACethyl 3-[4,5-bis(phenylmethoxymethyl)-1,3-thiazol-2-yl]propanoate
SMILESCCOC(=O)CCc1nc(COCc2ccccc2)c(COCc2ccccc2)s1
InChIInChI=1S/C24H27NO4S/c1-2-29-24(26)14-13-23-25-21(17-27-15-19-9-5-3-6-10-19)22(30-23)18-28-16-20-11-7-4-8-12-20/h3-12H,2,13-18H2,1H3
InChIKeyFOMVWUXONORROQ-UHFFFAOYSA-N
MW425.55 g/mol
LogP5.07
Rot. Bonds12

About ethyl 3-[4,5-bis(phenylmethoxymethyl)-1,3-thiazol-2-yl]propanoate

ethyl 3-[4,5-bis(phenylmethoxymethyl)-1,3-thiazol-2-yl]propanoate (PubChem CID 175398784) has the molecular formula C24H27NO4S and a molecular weight of 425.55 g/mol. Its IUPAC name is ethyl 3-[4,5-bis(phenylmethoxymethyl)-1,3-thiazol-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4,5-bis(phenylmethoxymethyl)-1,3-thiazol-2-yl]propanoate
PubChem CID175398784
Molecular FormulaC24H27NO4S
Molecular Weight425.55 g/mol
Exact Mass425.17
IUPAC Nameethyl 3-[4,5-bis(phenylmethoxymethyl)-1,3-thiazol-2-yl]propanoate
SMILESCCOC(=O)CCc1nc(COCc2ccccc2)c(COCc2ccccc2)s1
InChIInChI=1S/C24H27NO4S/c1-2-29-24(26)14-13-23-25-21(17-27-15-19-9-5-3-6-10-19)22(30-23)18-28-16-20-11-7-4-8-12-20/h3-12H,2,13-18H2,1H3
InChIKeyFOMVWUXONORROQ-UHFFFAOYSA-N
XLogP5.07
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.55
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4,5-bis(phenylmethoxymethyl)-1,3-thiazol-2-yl]propanoate?
The IUPAC name of ethyl 3-[4,5-bis(phenylmethoxymethyl)-1,3-thiazol-2-yl]propanoate (CID 175398784) is ethyl 3-[4,5-bis(phenylmethoxymethyl)-1,3-thiazol-2-yl]propanoate.
What is the SMILES notation for ethyl 3-[4,5-bis(phenylmethoxymethyl)-1,3-thiazol-2-yl]propanoate?
The canonical SMILES for ethyl 3-[4,5-bis(phenylmethoxymethyl)-1,3-thiazol-2-yl]propanoate is CCOC(=O)CCc1nc(COCc2ccccc2)c(COCc2ccccc2)s1.
What is the InChIKey of ethyl 3-[4,5-bis(phenylmethoxymethyl)-1,3-thiazol-2-yl]propanoate?
The InChIKey is FOMVWUXONORROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO4S/c1-2-29-24(26)14-13-23-25-21(17-27-15-19-9-5-3-6-10-19)22(30-23)18-28-16-20-11-7-4-8-12-20/h3-12H,2,13-18H2,1H3.
What are the key properties of ethyl 3-[4,5-bis(phenylmethoxymethyl)-1,3-thiazol-2-yl]propanoate?
ethyl 3-[4,5-bis(phenylmethoxymethyl)-1,3-thiazol-2-yl]propanoate has a molecular weight of 425.55 g/mol, XLogP of 5.07, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4,5-bis(phenylmethoxymethyl)-1,3-thiazol-2-yl]propanoate is sourced from PubChem (CID 175398784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).