ethyl 4-[cyclopropyl-[2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)ethyl]amino]-4-oxobutanoate

C22H25N3O3S — CID 42788752

IUPACethyl 4-[cyclopropyl-[2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)ethyl]amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N(CCc1csc2nc(-c3ccccc3)cn12)C1CC1
InChIInChI=1S/C22H25N3O3S/c1-2-28-21(27)11-10-20(26)24(17-8-9-17)13-12-18-15-29-22-23-19(14-25(18)22)16-6-4-3-5-7-16/h3-7,14-15,17H,2,8-13H2,1H3
InChIKeyWXTWPVQTJYVTLP-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.94
Rot. Bonds9

About ethyl 4-[cyclopropyl-[2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)ethyl]amino]-4-oxobutanoate

ethyl 4-[cyclopropyl-[2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)ethyl]amino]-4-oxobutanoate (PubChem CID 42788752) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is ethyl 4-[cyclopropyl-[2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)ethyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[cyclopropyl-[2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)ethyl]amino]-4-oxobutanoate
PubChem CID42788752
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Nameethyl 4-[cyclopropyl-[2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)ethyl]amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N(CCc1csc2nc(-c3ccccc3)cn12)C1CC1
InChIInChI=1S/C22H25N3O3S/c1-2-28-21(27)11-10-20(26)24(17-8-9-17)13-12-18-15-29-22-23-19(14-25(18)22)16-6-4-3-5-7-16/h3-7,14-15,17H,2,8-13H2,1H3
InChIKeyWXTWPVQTJYVTLP-UHFFFAOYSA-N
XLogP3.94
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[cyclopropyl-[2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)ethyl]amino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[cyclopropyl-[2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)ethyl]amino]-4-oxobutanoate (CID 42788752) is ethyl 4-[cyclopropyl-[2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)ethyl]amino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[cyclopropyl-[2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)ethyl]amino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[cyclopropyl-[2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)ethyl]amino]-4-oxobutanoate is CCOC(=O)CCC(=O)N(CCc1csc2nc(-c3ccccc3)cn12)C1CC1.
What is the InChIKey of ethyl 4-[cyclopropyl-[2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)ethyl]amino]-4-oxobutanoate?
The InChIKey is WXTWPVQTJYVTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-2-28-21(27)11-10-20(26)24(17-8-9-17)13-12-18-15-29-22-23-19(14-25(18)22)16-6-4-3-5-7-16/h3-7,14-15,17H,2,8-13H2,1H3.
What are the key properties of ethyl 4-[cyclopropyl-[2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)ethyl]amino]-4-oxobutanoate?
ethyl 4-[cyclopropyl-[2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)ethyl]amino]-4-oxobutanoate has a molecular weight of 411.53 g/mol, XLogP of 3.94, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[cyclopropyl-[2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)ethyl]amino]-4-oxobutanoate is sourced from PubChem (CID 42788752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).