2-[[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl]-3-methoxyprop-2-enoic acid

C16H13FN2O3S — CID 54071323

IUPAC2-[[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl]-3-methoxyprop-2-enoic acid
SMILESCOC=C(Cc1csc2nc(-c3ccc(F)cc3)cn12)C(=O)O
InChIInChI=1S/C16H13FN2O3S/c1-22-8-11(15(20)21)6-13-9-23-16-18-14(7-19(13)16)10-2-4-12(17)5-3-10/h2-5,7-9H,6H2,1H3,(H,20,21)
InChIKeyMGQSPAHSWQEJDJ-UHFFFAOYSA-N
MW332.36 g/mol
LogP3.36
Rot. Bonds5

About 2-[[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl]-3-methoxyprop-2-enoic acid

2-[[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl]-3-methoxyprop-2-enoic acid (PubChem CID 54071323) has the molecular formula C16H13FN2O3S and a molecular weight of 332.36 g/mol. Its IUPAC name is 2-[[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl]-3-methoxyprop-2-enoic acid.

Molecular Properties

Compound Name2-[[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl]-3-methoxyprop-2-enoic acid
PubChem CID54071323
Molecular FormulaC16H13FN2O3S
Molecular Weight332.36 g/mol
Exact Mass332.06
IUPAC Name2-[[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl]-3-methoxyprop-2-enoic acid
SMILESCOC=C(Cc1csc2nc(-c3ccc(F)cc3)cn12)C(=O)O
InChIInChI=1S/C16H13FN2O3S/c1-22-8-11(15(20)21)6-13-9-23-16-18-14(7-19(13)16)10-2-4-12(17)5-3-10/h2-5,7-9H,6H2,1H3,(H,20,21)
InChIKeyMGQSPAHSWQEJDJ-UHFFFAOYSA-N
XLogP3.36
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl]-3-methoxyprop-2-enoic acid?
The IUPAC name of 2-[[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl]-3-methoxyprop-2-enoic acid (CID 54071323) is 2-[[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl]-3-methoxyprop-2-enoic acid.
What is the SMILES notation for 2-[[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl]-3-methoxyprop-2-enoic acid?
The canonical SMILES for 2-[[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl]-3-methoxyprop-2-enoic acid is COC=C(Cc1csc2nc(-c3ccc(F)cc3)cn12)C(=O)O.
What is the InChIKey of 2-[[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl]-3-methoxyprop-2-enoic acid?
The InChIKey is MGQSPAHSWQEJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O3S/c1-22-8-11(15(20)21)6-13-9-23-16-18-14(7-19(13)16)10-2-4-12(17)5-3-10/h2-5,7-9H,6H2,1H3,(H,20,21).
What are the key properties of 2-[[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl]-3-methoxyprop-2-enoic acid?
2-[[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl]-3-methoxyprop-2-enoic acid has a molecular weight of 332.36 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl]-3-methoxyprop-2-enoic acid is sourced from PubChem (CID 54071323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).