ethyl 6-[4-(prop-2-enoylamino)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxylate

C17H15N3O3S — CID 122192453

IUPACethyl 6-[4-(prop-2-enoylamino)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxylate
SMILESC=CC(=O)Nc1ccc(-c2cn3c(C(=O)OCC)csc3n2)cc1
InChIInChI=1S/C17H15N3O3S/c1-3-15(21)18-12-7-5-11(6-8-12)13-9-20-14(16(22)23-4-2)10-24-17(20)19-13/h3,5-10H,1,4H2,2H3,(H,18,21)
InChIKeyHORZLCSKYDLIQW-UHFFFAOYSA-N
MW341.39 g/mol
LogP3.36
Rot. Bonds5

About ethyl 6-[4-(prop-2-enoylamino)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxylate

ethyl 6-[4-(prop-2-enoylamino)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxylate (PubChem CID 122192453) has the molecular formula C17H15N3O3S and a molecular weight of 341.39 g/mol. Its IUPAC name is ethyl 6-[4-(prop-2-enoylamino)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-(prop-2-enoylamino)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxylate
PubChem CID122192453
Molecular FormulaC17H15N3O3S
Molecular Weight341.39 g/mol
Exact Mass341.08
IUPAC Nameethyl 6-[4-(prop-2-enoylamino)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxylate
SMILESC=CC(=O)Nc1ccc(-c2cn3c(C(=O)OCC)csc3n2)cc1
InChIInChI=1S/C17H15N3O3S/c1-3-15(21)18-12-7-5-11(6-8-12)13-9-20-14(16(22)23-4-2)10-24-17(20)19-13/h3,5-10H,1,4H2,2H3,(H,18,21)
InChIKeyHORZLCSKYDLIQW-UHFFFAOYSA-N
XLogP3.36
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-(prop-2-enoylamino)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxylate?
The IUPAC name of ethyl 6-[4-(prop-2-enoylamino)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxylate (CID 122192453) is ethyl 6-[4-(prop-2-enoylamino)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-(prop-2-enoylamino)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxylate?
The canonical SMILES for ethyl 6-[4-(prop-2-enoylamino)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxylate is C=CC(=O)Nc1ccc(-c2cn3c(C(=O)OCC)csc3n2)cc1.
What is the InChIKey of ethyl 6-[4-(prop-2-enoylamino)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxylate?
The InChIKey is HORZLCSKYDLIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3S/c1-3-15(21)18-12-7-5-11(6-8-12)13-9-20-14(16(22)23-4-2)10-24-17(20)19-13/h3,5-10H,1,4H2,2H3,(H,18,21).
What are the key properties of ethyl 6-[4-(prop-2-enoylamino)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxylate?
ethyl 6-[4-(prop-2-enoylamino)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxylate has a molecular weight of 341.39 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-(prop-2-enoylamino)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxylate is sourced from PubChem (CID 122192453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).