ethyl 2-[6-(5-tert-butyl-2,3-diethoxyphenyl)-5-formylimidazo[2,1-b][1,3]thiazol-2-yl]acetate

C24H30N2O5S — CID 4009636

IUPACethyl 2-[6-(5-tert-butyl-2,3-diethoxyphenyl)-5-formylimidazo[2,1-b][1,3]thiazol-2-yl]acetate
SMILESCCOC(=O)Cc1cn2c(C=O)c(-c3cc(C(C)(C)C)cc(OCC)c3OCC)nc2s1
InChIInChI=1S/C24H30N2O5S/c1-7-29-19-11-15(24(4,5)6)10-17(22(19)31-9-3)21-18(14-27)26-13-16(32-23(26)25-21)12-20(28)30-8-2/h10-11,13-14H,7-9,12H2,1-6H3
InChIKeyXJQIBASLDRTYOC-UHFFFAOYSA-N
MW458.58 g/mol
LogP5.08
Rot. Bonds9

About ethyl 2-[6-(5-tert-butyl-2,3-diethoxyphenyl)-5-formylimidazo[2,1-b][1,3]thiazol-2-yl]acetate

ethyl 2-[6-(5-tert-butyl-2,3-diethoxyphenyl)-5-formylimidazo[2,1-b][1,3]thiazol-2-yl]acetate (PubChem CID 4009636) has the molecular formula C24H30N2O5S and a molecular weight of 458.58 g/mol. Its IUPAC name is ethyl 2-[6-(5-tert-butyl-2,3-diethoxyphenyl)-5-formylimidazo[2,1-b][1,3]thiazol-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-(5-tert-butyl-2,3-diethoxyphenyl)-5-formylimidazo[2,1-b][1,3]thiazol-2-yl]acetate
PubChem CID4009636
Molecular FormulaC24H30N2O5S
Molecular Weight458.58 g/mol
Exact Mass458.19
IUPAC Nameethyl 2-[6-(5-tert-butyl-2,3-diethoxyphenyl)-5-formylimidazo[2,1-b][1,3]thiazol-2-yl]acetate
SMILESCCOC(=O)Cc1cn2c(C=O)c(-c3cc(C(C)(C)C)cc(OCC)c3OCC)nc2s1
InChIInChI=1S/C24H30N2O5S/c1-7-29-19-11-15(24(4,5)6)10-17(22(19)31-9-3)21-18(14-27)26-13-16(32-23(26)25-21)12-20(28)30-8-2/h10-11,13-14H,7-9,12H2,1-6H3
InChIKeyXJQIBASLDRTYOC-UHFFFAOYSA-N
XLogP5.08
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.58
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[6-(3,5-ditert-butyl-4-ethoxyphenyl)-5-formylimidazo[2,1-b][1,3]thiazol-2-yl]acetate
CID 4265363
ethyl 2-[6-(4-tert-butylphenyl)-5-formylimidazo[2,1-b][1,3]thiazol-2-yl]acetate
CID 3633850
ethyl 2-[5-formyl-6-(2-methoxy-3,5-dimethylphenyl)imidazo[2,1-b][1,3]thiazol-2-yl]acetate
CID 5190606
ethyl 2-[6-(5-fluoro-2-methoxyphenyl)-5-formylimidazo[2,1-b][1,3]thiazol-2-yl]acetate
CID 3325263
ethyl 2-[6-(5-fluoro-2-phenylmethoxyphenyl)-5-formylimidazo[2,1-b][1,3]thiazol-2-yl]acetate
CID 3966382
ethyl 2-[6-[3,5-di(butan-2-yl)-4-methoxyphenyl]-5-formylimidazo[2,1-b][1,3]thiazol-2-yl]acetate
CID 4016869
ethyl 2-[5-formyl-6-(2-methoxy-5-nitrophenyl)imidazo[2,1-b][1,3]thiazol-2-yl]acetate
CID 4010343
ethyl 2-[6-(4-chloro-3-methylphenyl)-5-formylimidazo[2,1-b][1,3]thiazol-2-yl]acetate
CID 5190515
ethyl 2-[5-formyl-6-(2-methoxynaphthalen-1-yl)imidazo[2,1-b][1,3]thiazol-2-yl]acetate
CID 3414869
ethyl 2-[6-(3-bromo-4-phenylmethoxyphenyl)-5-formylimidazo[2,1-b][1,3]thiazol-2-yl]acetate
CID 3642793
ethyl 2-[5-formyl-6-(3-methoxy-4-phenylmethoxyphenyl)imidazo[2,1-b][1,3]thiazol-2-yl]acetate
CID 3993192
ethyl 2-(5-formyl-6-propan-2-ylimidazo[2,1-b][1,3]thiazol-2-yl)acetate
CID 5030828

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(5-tert-butyl-2,3-diethoxyphenyl)-5-formylimidazo[2,1-b][1,3]thiazol-2-yl]acetate?
The IUPAC name of ethyl 2-[6-(5-tert-butyl-2,3-diethoxyphenyl)-5-formylimidazo[2,1-b][1,3]thiazol-2-yl]acetate (CID 4009636) is ethyl 2-[6-(5-tert-butyl-2,3-diethoxyphenyl)-5-formylimidazo[2,1-b][1,3]thiazol-2-yl]acetate.
What is the SMILES notation for ethyl 2-[6-(5-tert-butyl-2,3-diethoxyphenyl)-5-formylimidazo[2,1-b][1,3]thiazol-2-yl]acetate?
The canonical SMILES for ethyl 2-[6-(5-tert-butyl-2,3-diethoxyphenyl)-5-formylimidazo[2,1-b][1,3]thiazol-2-yl]acetate is CCOC(=O)Cc1cn2c(C=O)c(-c3cc(C(C)(C)C)cc(OCC)c3OCC)nc2s1.
What is the InChIKey of ethyl 2-[6-(5-tert-butyl-2,3-diethoxyphenyl)-5-formylimidazo[2,1-b][1,3]thiazol-2-yl]acetate?
The InChIKey is XJQIBASLDRTYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O5S/c1-7-29-19-11-15(24(4,5)6)10-17(22(19)31-9-3)21-18(14-27)26-13-16(32-23(26)25-21)12-20(28)30-8-2/h10-11,13-14H,7-9,12H2,1-6H3.
What are the key properties of ethyl 2-[6-(5-tert-butyl-2,3-diethoxyphenyl)-5-formylimidazo[2,1-b][1,3]thiazol-2-yl]acetate?
ethyl 2-[6-(5-tert-butyl-2,3-diethoxyphenyl)-5-formylimidazo[2,1-b][1,3]thiazol-2-yl]acetate has a molecular weight of 458.58 g/mol, XLogP of 5.08, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(5-tert-butyl-2,3-diethoxyphenyl)-5-formylimidazo[2,1-b][1,3]thiazol-2-yl]acetate is sourced from PubChem (CID 4009636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).