3-methoxy-2-[[6-(phenoxymethyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl]prop-2-enoic acid

C17H16N2O4S — CID 54242494

IUPAC3-methoxy-2-[[6-(phenoxymethyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl]prop-2-enoic acid
SMILESCOC=C(Cc1csc2nc(COc3ccccc3)cn12)C(=O)O
InChIInChI=1S/C17H16N2O4S/c1-22-9-12(16(20)21)7-14-11-24-17-18-13(8-19(14)17)10-23-15-5-3-2-4-6-15/h2-6,8-9,11H,7,10H2,1H3,(H,20,21)
InChIKeyQQZNEHPDPFPILF-UHFFFAOYSA-N
MW344.39 g/mol
LogP3.13
Rot. Bonds7

About 3-methoxy-2-[[6-(phenoxymethyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl]prop-2-enoic acid

3-methoxy-2-[[6-(phenoxymethyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl]prop-2-enoic acid (PubChem CID 54242494) has the molecular formula C17H16N2O4S and a molecular weight of 344.39 g/mol. Its IUPAC name is 3-methoxy-2-[[6-(phenoxymethyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-methoxy-2-[[6-(phenoxymethyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl]prop-2-enoic acid
PubChem CID54242494
Molecular FormulaC17H16N2O4S
Molecular Weight344.39 g/mol
Exact Mass344.08
IUPAC Name3-methoxy-2-[[6-(phenoxymethyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl]prop-2-enoic acid
SMILESCOC=C(Cc1csc2nc(COc3ccccc3)cn12)C(=O)O
InChIInChI=1S/C17H16N2O4S/c1-22-9-12(16(20)21)7-14-11-24-17-18-13(8-19(14)17)10-23-15-5-3-2-4-6-15/h2-6,8-9,11H,7,10H2,1H3,(H,20,21)
InChIKeyQQZNEHPDPFPILF-UHFFFAOYSA-N
XLogP3.13
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-[[6-(phenoxymethyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl]prop-2-enoic acid?
The IUPAC name of 3-methoxy-2-[[6-(phenoxymethyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl]prop-2-enoic acid (CID 54242494) is 3-methoxy-2-[[6-(phenoxymethyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl]prop-2-enoic acid.
What is the SMILES notation for 3-methoxy-2-[[6-(phenoxymethyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl]prop-2-enoic acid?
The canonical SMILES for 3-methoxy-2-[[6-(phenoxymethyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl]prop-2-enoic acid is COC=C(Cc1csc2nc(COc3ccccc3)cn12)C(=O)O.
What is the InChIKey of 3-methoxy-2-[[6-(phenoxymethyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl]prop-2-enoic acid?
The InChIKey is QQZNEHPDPFPILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4S/c1-22-9-12(16(20)21)7-14-11-24-17-18-13(8-19(14)17)10-23-15-5-3-2-4-6-15/h2-6,8-9,11H,7,10H2,1H3,(H,20,21).
What are the key properties of 3-methoxy-2-[[6-(phenoxymethyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl]prop-2-enoic acid?
3-methoxy-2-[[6-(phenoxymethyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl]prop-2-enoic acid has a molecular weight of 344.39 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-[[6-(phenoxymethyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl]prop-2-enoic acid is sourced from PubChem (CID 54242494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).