2-bromo-N-[3-[3-(4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]prop-2-enamide

C21H16BrN3O2S — CID 122187540

IUPAC2-bromo-N-[3-[3-(4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]prop-2-enamide
SMILESC=C(Br)C(=O)Nc1cccc(-c2cn3c(-c4ccc(OC)cc4)csc3n2)c1
InChIInChI=1S/C21H16BrN3O2S/c1-13(22)20(26)23-16-5-3-4-15(10-16)18-11-25-19(12-28-21(25)24-18)14-6-8-17(27-2)9-7-14/h3-12H,1H2,2H3,(H,23,26)
InChIKeyHGDQUFSDVNLDHE-UHFFFAOYSA-N
MW454.35 g/mol
LogP5.59
Rot. Bonds5

About 2-bromo-N-[3-[3-(4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]prop-2-enamide

2-bromo-N-[3-[3-(4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]prop-2-enamide (PubChem CID 122187540) has the molecular formula C21H16BrN3O2S and a molecular weight of 454.35 g/mol. Its IUPAC name is 2-bromo-N-[3-[3-(4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name2-bromo-N-[3-[3-(4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]prop-2-enamide
PubChem CID122187540
Molecular FormulaC21H16BrN3O2S
Molecular Weight454.35 g/mol
Exact Mass453.01
IUPAC Name2-bromo-N-[3-[3-(4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]prop-2-enamide
SMILESC=C(Br)C(=O)Nc1cccc(-c2cn3c(-c4ccc(OC)cc4)csc3n2)c1
InChIInChI=1S/C21H16BrN3O2S/c1-13(22)20(26)23-16-5-3-4-15(10-16)18-11-25-19(12-28-21(25)24-18)14-6-8-17(27-2)9-7-14/h3-12H,1H2,2H3,(H,23,26)
InChIKeyHGDQUFSDVNLDHE-UHFFFAOYSA-N
XLogP5.59
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.35
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(4-Methoxyphenyl)imidazo[2,1-b]thiazole
CID 369507
N-(3-(imidazo[2,1-b]thiazol-6-yl)phenyl)-2-methoxybenzamide
CID 752438
2-(4-Methoxyphenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole
CID 848469
N,N-diethyl-6-(4-methoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxamide
CID 3238337
6-(4-Methoxyphenyl)-7-phenyl-2,3-dihydroimidazo[2,1-b][1,3]thiazol-7-ium
CID 911689
5-(4-methoxyphenyl)-7-phenyl-3,7-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium
CID 913304
2-[[5-(4-methoxyphenyl)-2-(4-methylsulfanylphenyl)-1H-imidazol-4-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 2135781
6-(4-methoxyphenyl)-3-methyl-N-(2-morpholin-4-ylethyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide
CID 3241138
N-isopropyl-6-(4-methoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxamide
CID 3241505
6-(4-methoxyphenyl)-3-methyl-N-(6-methylpyridin-2-yl)imidazo[2,1-b][1,3]thiazole-2-carboxamide
CID 3242860
N-(5-acetamido-2-methoxyphenyl)-6-(4-methoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxamide
CID 3244553
6-(4-methoxyphenyl)-N,3-dimethyl-2-imidazo[2,1-b]thiazolecarboxamide
CID 5158448

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[3-[3-(4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]prop-2-enamide?
The IUPAC name of 2-bromo-N-[3-[3-(4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]prop-2-enamide (CID 122187540) is 2-bromo-N-[3-[3-(4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]prop-2-enamide.
What is the SMILES notation for 2-bromo-N-[3-[3-(4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]prop-2-enamide?
The canonical SMILES for 2-bromo-N-[3-[3-(4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]prop-2-enamide is C=C(Br)C(=O)Nc1cccc(-c2cn3c(-c4ccc(OC)cc4)csc3n2)c1.
What is the InChIKey of 2-bromo-N-[3-[3-(4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]prop-2-enamide?
The InChIKey is HGDQUFSDVNLDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN3O2S/c1-13(22)20(26)23-16-5-3-4-15(10-16)18-11-25-19(12-28-21(25)24-18)14-6-8-17(27-2)9-7-14/h3-12H,1H2,2H3,(H,23,26).
What are the key properties of 2-bromo-N-[3-[3-(4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]prop-2-enamide?
2-bromo-N-[3-[3-(4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]prop-2-enamide has a molecular weight of 454.35 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[3-[3-(4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 122187540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).