(E)-3-[3-tert-butyl-6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid

C18H17FN2O2S — CID 39196294

IUPAC(E)-3-[3-tert-butyl-6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
SMILESCC(C)(C)c1csc2nc(-c3ccc(F)cc3)c(/C=C/C(=O)O)n12
InChIInChI=1S/C18H17FN2O2S/c1-18(2,3)14-10-24-17-20-16(11-4-6-12(19)7-5-11)13(21(14)17)8-9-15(22)23/h4-10H,1-3H3,(H,22,23)/b9-8+
InChIKeyAJUXPBPRZHEQBY-CMDGGOBGSA-N
MW344.41 g/mol
LogP4.60
Rot. Bonds3

About (E)-3-[3-tert-butyl-6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid

(E)-3-[3-tert-butyl-6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid (PubChem CID 39196294) has the molecular formula C18H17FN2O2S and a molecular weight of 344.41 g/mol. Its IUPAC name is (E)-3-[3-tert-butyl-6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-tert-butyl-6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
PubChem CID39196294
Molecular FormulaC18H17FN2O2S
Molecular Weight344.41 g/mol
Exact Mass344.10
IUPAC Name(E)-3-[3-tert-butyl-6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
SMILESCC(C)(C)c1csc2nc(-c3ccc(F)cc3)c(/C=C/C(=O)O)n12
InChIInChI=1S/C18H17FN2O2S/c1-18(2,3)14-10-24-17-20-16(11-4-6-12(19)7-5-11)13(21(14)17)8-9-15(22)23/h4-10H,1-3H3,(H,22,23)/b9-8+
InChIKeyAJUXPBPRZHEQBY-CMDGGOBGSA-N
XLogP4.60
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Egfr/her2-IN-7
CID 165412709
(Z)-2-[[6-(2,4-difluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl]-3-methoxyprop-2-enoic acid
CID 19010599
6-(4-Fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylic acid
CID 22693653
2-[[6-(2,4-Difluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl]-3-methoxyprop-2-enoic acid
CID 53902082
2-[[6-(4-Fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl]-3-methoxyprop-2-enoic acid
CID 54071323
(Z)-2-[[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl]-3-methoxyprop-2-enoic acid
CID 67623141
Benzylidene-(6-phenylimidazo[2,1-b]thiazol-3-yl)-acetic acid
CID 129706851
3-[2-(4-Fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]prop-2-enoic acid
CID 2759086
3-(4-Fluorophenyl)-5,6-diphenylimidazo[2,1-b][1,3]thiazole
CID 4303796
3-[2-(4-Fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]prop-2-enoate
CID 4712690
(E)-3-[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]prop-2-enoic acid
CID 5706473
(E)-3-[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]prop-2-enoate
CID 6197804

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-tert-butyl-6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-tert-butyl-6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid (CID 39196294) is (E)-3-[3-tert-butyl-6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-tert-butyl-6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-tert-butyl-6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid is CC(C)(C)c1csc2nc(-c3ccc(F)cc3)c(/C=C/C(=O)O)n12.
What is the InChIKey of (E)-3-[3-tert-butyl-6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid?
The InChIKey is AJUXPBPRZHEQBY-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H17FN2O2S/c1-18(2,3)14-10-24-17-20-16(11-4-6-12(19)7-5-11)13(21(14)17)8-9-15(22)23/h4-10H,1-3H3,(H,22,23)/b9-8+.
What are the key properties of (E)-3-[3-tert-butyl-6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid?
(E)-3-[3-tert-butyl-6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid has a molecular weight of 344.41 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-tert-butyl-6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 39196294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).