(E)-3-[3-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid

C14H9BrN2O2S — CID 39196382

IUPAC(E)-3-[3-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cnc2scc(-c3ccc(Br)cc3)n12
InChIInChI=1S/C14H9BrN2O2S/c15-10-3-1-9(2-4-10)12-8-20-14-16-7-11(17(12)14)5-6-13(18)19/h1-8H,(H,18,19)/b6-5+
InChIKeyRAUHUCLRWLQSCC-AATRIKPKSA-N
MW349.21 g/mol
LogP3.92
Rot. Bonds3

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

(E)-3-[3-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid (PubChem CID 39196382) has the molecular formula C14H9BrN2O2S and a molecular weight of 349.21 g/mol. Its IUPAC name is (E)-3-[3-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
PubChem CID39196382
Molecular FormulaC14H9BrN2O2S
Molecular Weight349.21 g/mol
Exact Mass347.96
IUPAC Name(E)-3-[3-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cnc2scc(-c3ccc(Br)cc3)n12
InChIInChI=1S/C14H9BrN2O2S/c15-10-3-1-9(2-4-10)12-8-20-14-16-7-11(17(12)14)5-6-13(18)19/h1-8H,(H,18,19)/b6-5+
InChIKeyRAUHUCLRWLQSCC-AATRIKPKSA-N
XLogP3.92
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.21
LogP ≤ 53.92
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

(E)-3-[3-(4-propan-2-ylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
CID 39196378
3-(4-phenylphenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 39199056
3-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-5-carboxylic acid
CID 82061917
5-bromo-3-phenylimidazo[2,1-b][1,3]thiazole
CID 165493348
3-(4-fluorophenyl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylic acid
CID 44754715
(E)-3-[6-methyl-3-(4-propan-2-yloxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
CID 39196278
5-(4-bromophenyl)-3-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazole
CID 4057474
3-(4-propoxyphenyl)imidazo[2,1-b][1,3]thiazole-5-carboxylic acid
CID 82062009
2-(3-phenylimidazo[2,1-b][1,3]thiazol-5-yl)acetic acid
CID 82062239
[3-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methanol
CID 82061918
1-[[3-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]-3-(4-cyanophenyl)urea
CID 118716441
(3-phenylimidazo[2,1-b][1,3]thiazol-5-yl)methanol
CID 82061842

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid (CID 39196382) is (E)-3-[3-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid is O=C(O)/C=C/c1cnc2scc(-c3ccc(Br)cc3)n12.
What is the InChIKey of (E)-3-[3-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid?
The InChIKey is RAUHUCLRWLQSCC-AATRIKPKSA-N. The full InChI is InChI=1S/C14H9BrN2O2S/c15-10-3-1-9(2-4-10)12-8-20-14-16-7-11(17(12)14)5-6-13(18)19/h1-8H,(H,18,19)/b6-5+.
What are the key properties of (E)-3-[3-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid?
(E)-3-[3-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid has a molecular weight of 349.21 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 39196382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).