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

C18H17FN2O2S — CID 39196252

IUPAC(E)-3-[6-tert-butyl-3-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
SMILESCC(C)(C)c1nc2scc(-c3ccc(F)cc3)n2c1/C=C/C(=O)O
InChIInChI=1S/C18H17FN2O2S/c1-18(2,3)16-13(8-9-15(22)23)21-14(10-24-17(21)20-16)11-4-6-12(19)7-5-11/h4-10H,1-3H3,(H,22,23)/b9-8+
InChIKeyWBRKOVCTERGQMV-CMDGGOBGSA-N
MW344.41 g/mol
LogP4.60
Rot. Bonds3

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

(E)-3-[6-tert-butyl-3-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid (PubChem CID 39196252) has the molecular formula C18H17FN2O2S and a molecular weight of 344.41 g/mol. Its IUPAC name is (E)-3-[6-tert-butyl-3-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-tert-butyl-3-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
PubChem CID39196252
Molecular FormulaC18H17FN2O2S
Molecular Weight344.41 g/mol
Exact Mass344.10
IUPAC Name(E)-3-[6-tert-butyl-3-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
SMILESCC(C)(C)c1nc2scc(-c3ccc(F)cc3)n2c1/C=C/C(=O)O
InChIInChI=1S/C18H17FN2O2S/c1-18(2,3)16-13(8-9-15(22)23)21-14(10-24-17(21)20-16)11-4-6-12(19)7-5-11/h4-10H,1-3H3,(H,22,23)/b9-8+
InChIKeyWBRKOVCTERGQMV-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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-tert-butyl-3-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-tert-butyl-3-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid (CID 39196252) is (E)-3-[6-tert-butyl-3-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-tert-butyl-3-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-tert-butyl-3-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid is CC(C)(C)c1nc2scc(-c3ccc(F)cc3)n2c1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[6-tert-butyl-3-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid?
The InChIKey is WBRKOVCTERGQMV-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H17FN2O2S/c1-18(2,3)16-13(8-9-15(22)23)21-14(10-24-17(21)20-16)11-4-6-12(19)7-5-11/h4-10H,1-3H3,(H,22,23)/b9-8+.
What are the key properties of (E)-3-[6-tert-butyl-3-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid?
(E)-3-[6-tert-butyl-3-(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-[6-tert-butyl-3-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 39196252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).