ethyl 3-(1,3-benzodioxol-5-yl)-4-[2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1,3-thiazol-4-yl]butanoate

C35H41NO5SSi — CID 21059942

IUPACethyl 3-(1,3-benzodioxol-5-yl)-4-[2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1,3-thiazol-4-yl]butanoate
SMILESCCOC(=O)CC(Cc1csc(CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)n1)c1ccc2c(c1)OCO2
InChIInChI=1S/C35H41NO5SSi/c1-5-38-34(37)23-27(26-18-19-31-32(22-26)40-25-39-31)21-28-24-42-33(36-28)17-12-20-41-43(35(2,3)4,29-13-8-6-9-14-29)30-15-10-7-11-16-30/h6-11,13-16,18-19,22,24,27H,5,12,17,20-21,23,25H2,1-4H3
InChIKeyDQYUQHVVULIJGQ-UHFFFAOYSA-N
MW615.87 g/mol
LogP6.66
Rot. Bonds13

About ethyl 3-(1,3-benzodioxol-5-yl)-4-[2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1,3-thiazol-4-yl]butanoate

ethyl 3-(1,3-benzodioxol-5-yl)-4-[2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1,3-thiazol-4-yl]butanoate (PubChem CID 21059942) has the molecular formula C35H41NO5SSi and a molecular weight of 615.87 g/mol. Its IUPAC name is ethyl 3-(1,3-benzodioxol-5-yl)-4-[2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1,3-thiazol-4-yl]butanoate.

Molecular Properties

Compound Nameethyl 3-(1,3-benzodioxol-5-yl)-4-[2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1,3-thiazol-4-yl]butanoate
PubChem CID21059942
Molecular FormulaC35H41NO5SSi
Molecular Weight615.87 g/mol
Exact Mass615.25
IUPAC Nameethyl 3-(1,3-benzodioxol-5-yl)-4-[2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1,3-thiazol-4-yl]butanoate
SMILESCCOC(=O)CC(Cc1csc(CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)n1)c1ccc2c(c1)OCO2
InChIInChI=1S/C35H41NO5SSi/c1-5-38-34(37)23-27(26-18-19-31-32(22-26)40-25-39-31)21-28-24-42-33(36-28)17-12-20-41-43(35(2,3)4,29-13-8-6-9-14-29)30-15-10-7-11-16-30/h6-11,13-16,18-19,22,24,27H,5,12,17,20-21,23,25H2,1-4H3
InChIKeyDQYUQHVVULIJGQ-UHFFFAOYSA-N
XLogP6.66
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.87
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1,3-benzodioxol-5-yl)-4-[2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1,3-thiazol-4-yl]butanoate?
The IUPAC name of ethyl 3-(1,3-benzodioxol-5-yl)-4-[2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1,3-thiazol-4-yl]butanoate (CID 21059942) is ethyl 3-(1,3-benzodioxol-5-yl)-4-[2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1,3-thiazol-4-yl]butanoate.
What is the SMILES notation for ethyl 3-(1,3-benzodioxol-5-yl)-4-[2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1,3-thiazol-4-yl]butanoate?
The canonical SMILES for ethyl 3-(1,3-benzodioxol-5-yl)-4-[2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1,3-thiazol-4-yl]butanoate is CCOC(=O)CC(Cc1csc(CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)n1)c1ccc2c(c1)OCO2.
What is the InChIKey of ethyl 3-(1,3-benzodioxol-5-yl)-4-[2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1,3-thiazol-4-yl]butanoate?
The InChIKey is DQYUQHVVULIJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41NO5SSi/c1-5-38-34(37)23-27(26-18-19-31-32(22-26)40-25-39-31)21-28-24-42-33(36-28)17-12-20-41-43(35(2,3)4,29-13-8-6-9-14-29)30-15-10-7-11-16-30/h6-11,13-16,18-19,22,24,27H,5,12,17,20-21,23,25H2,1-4H3.
What are the key properties of ethyl 3-(1,3-benzodioxol-5-yl)-4-[2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1,3-thiazol-4-yl]butanoate?
ethyl 3-(1,3-benzodioxol-5-yl)-4-[2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1,3-thiazol-4-yl]butanoate has a molecular weight of 615.87 g/mol, XLogP of 6.66, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1,3-benzodioxol-5-yl)-4-[2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1,3-thiazol-4-yl]butanoate is sourced from PubChem (CID 21059942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).