ethyl 2-[6-(3-bromo-4-phenylmethoxyphenyl)-5-formylimidazo[2,1-b][1,3]thiazol-2-yl]acetate

C23H19BrN2O4S — CID 3642793

IUPACethyl 2-[6-(3-bromo-4-phenylmethoxyphenyl)-5-formylimidazo[2,1-b][1,3]thiazol-2-yl]acetate
SMILESCCOC(=O)Cc1cn2c(C=O)c(-c3ccc(OCc4ccccc4)c(Br)c3)nc2s1
InChIInChI=1S/C23H19BrN2O4S/c1-2-29-21(28)11-17-12-26-19(13-27)22(25-23(26)31-17)16-8-9-20(18(24)10-16)30-14-15-6-4-3-5-7-15/h3-10,12-13H,2,11,14H2,1H3
InChIKeyIITQBDXZUCDCNQ-UHFFFAOYSA-N
MW499.39 g/mol
LogP5.32
Rot. Bonds8

About ethyl 2-[6-(3-bromo-4-phenylmethoxyphenyl)-5-formylimidazo[2,1-b][1,3]thiazol-2-yl]acetate

ethyl 2-[6-(3-bromo-4-phenylmethoxyphenyl)-5-formylimidazo[2,1-b][1,3]thiazol-2-yl]acetate (PubChem CID 3642793) has the molecular formula C23H19BrN2O4S and a molecular weight of 499.39 g/mol. Its IUPAC name is ethyl 2-[6-(3-bromo-4-phenylmethoxyphenyl)-5-formylimidazo[2,1-b][1,3]thiazol-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-(3-bromo-4-phenylmethoxyphenyl)-5-formylimidazo[2,1-b][1,3]thiazol-2-yl]acetate
PubChem CID3642793
Molecular FormulaC23H19BrN2O4S
Molecular Weight499.39 g/mol
Exact Mass498.02
IUPAC Nameethyl 2-[6-(3-bromo-4-phenylmethoxyphenyl)-5-formylimidazo[2,1-b][1,3]thiazol-2-yl]acetate
SMILESCCOC(=O)Cc1cn2c(C=O)c(-c3ccc(OCc4ccccc4)c(Br)c3)nc2s1
InChIInChI=1S/C23H19BrN2O4S/c1-2-29-21(28)11-17-12-26-19(13-27)22(25-23(26)31-17)16-8-9-20(18(24)10-16)30-14-15-6-4-3-5-7-15/h3-10,12-13H,2,11,14H2,1H3
InChIKeyIITQBDXZUCDCNQ-UHFFFAOYSA-N
XLogP5.32
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.39
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[6-(3-bromo-4-phenylmethoxyphenyl)-5-formylimidazo[2,1-b][1,3]thiazol-2-yl]acetate with MolForge

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Related Compounds

ethyl 2-[5-formyl-6-(3-methoxy-4-phenylmethoxyphenyl)imidazo[2,1-b][1,3]thiazol-2-yl]acetate
CID 3993192
ethyl 2-[6-(5-fluoro-2-phenylmethoxyphenyl)-5-formylimidazo[2,1-b][1,3]thiazol-2-yl]acetate
CID 3966382
ethyl 2-[6-(4-chloro-3-methylphenyl)-5-formylimidazo[2,1-b][1,3]thiazol-2-yl]acetate
CID 5190515
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-methoxynaphthalen-1-yl)imidazo[2,1-b][1,3]thiazol-2-yl]acetate
CID 3414869
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-[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-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-[5-formyl-6-(2-methoxy-5-nitrophenyl)imidazo[2,1-b][1,3]thiazol-2-yl]acetate
CID 4010343
ethyl 2-(5-formyl-6-propan-2-ylimidazo[2,1-b][1,3]thiazol-2-yl)acetate
CID 5030828
ethyl 3-bromo-4-phenylmethoxybenzoate
CID 54793242

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(3-bromo-4-phenylmethoxyphenyl)-5-formylimidazo[2,1-b][1,3]thiazol-2-yl]acetate?
The IUPAC name of ethyl 2-[6-(3-bromo-4-phenylmethoxyphenyl)-5-formylimidazo[2,1-b][1,3]thiazol-2-yl]acetate (CID 3642793) is ethyl 2-[6-(3-bromo-4-phenylmethoxyphenyl)-5-formylimidazo[2,1-b][1,3]thiazol-2-yl]acetate.
What is the SMILES notation for ethyl 2-[6-(3-bromo-4-phenylmethoxyphenyl)-5-formylimidazo[2,1-b][1,3]thiazol-2-yl]acetate?
The canonical SMILES for ethyl 2-[6-(3-bromo-4-phenylmethoxyphenyl)-5-formylimidazo[2,1-b][1,3]thiazol-2-yl]acetate is CCOC(=O)Cc1cn2c(C=O)c(-c3ccc(OCc4ccccc4)c(Br)c3)nc2s1.
What is the InChIKey of ethyl 2-[6-(3-bromo-4-phenylmethoxyphenyl)-5-formylimidazo[2,1-b][1,3]thiazol-2-yl]acetate?
The InChIKey is IITQBDXZUCDCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrN2O4S/c1-2-29-21(28)11-17-12-26-19(13-27)22(25-23(26)31-17)16-8-9-20(18(24)10-16)30-14-15-6-4-3-5-7-15/h3-10,12-13H,2,11,14H2,1H3.
What are the key properties of ethyl 2-[6-(3-bromo-4-phenylmethoxyphenyl)-5-formylimidazo[2,1-b][1,3]thiazol-2-yl]acetate?
ethyl 2-[6-(3-bromo-4-phenylmethoxyphenyl)-5-formylimidazo[2,1-b][1,3]thiazol-2-yl]acetate has a molecular weight of 499.39 g/mol, XLogP of 5.32, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(3-bromo-4-phenylmethoxyphenyl)-5-formylimidazo[2,1-b][1,3]thiazol-2-yl]acetate is sourced from PubChem (CID 3642793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).