6-(3-methoxyphenyl)-3-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde

C19H13N3O4S — CID 39198698

IUPAC6-(3-methoxyphenyl)-3-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde
SMILESCOc1cccc(-c2nc3scc(-c4cccc([N+](=O)[O-])c4)n3c2C=O)c1
InChIInChI=1S/C19H13N3O4S/c1-26-15-7-3-5-13(9-15)18-16(10-23)21-17(11-27-19(21)20-18)12-4-2-6-14(8-12)22(24)25/h2-11H,1H3
InChIKeyAYOCSEHEGYYXMF-UHFFFAOYSA-N
MW379.40 g/mol
LogP4.46
Rot. Bonds5

About 6-(3-methoxyphenyl)-3-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde

6-(3-methoxyphenyl)-3-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde (PubChem CID 39198698) has the molecular formula C19H13N3O4S and a molecular weight of 379.40 g/mol. Its IUPAC name is 6-(3-methoxyphenyl)-3-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde.

Molecular Properties

Compound Name6-(3-methoxyphenyl)-3-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde
PubChem CID39198698
Molecular FormulaC19H13N3O4S
Molecular Weight379.40 g/mol
Exact Mass379.06
IUPAC Name6-(3-methoxyphenyl)-3-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde
SMILESCOc1cccc(-c2nc3scc(-c4cccc([N+](=O)[O-])c4)n3c2C=O)c1
InChIInChI=1S/C19H13N3O4S/c1-26-15-7-3-5-13(9-15)18-16(10-23)21-17(11-27-19(21)20-18)12-4-2-6-14(8-12)22(24)25/h2-11H,1H3
InChIKeyAYOCSEHEGYYXMF-UHFFFAOYSA-N
XLogP4.46
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(2-ethoxyphenyl)-3-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 39198900
2,3-dimethyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 50878467
6-(2,5-dimethoxyphenyl)-3-phenylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 39198905
3-(3-nitrophenyl)-6-phenylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid
CID 82035378
2-(3-methoxyphenyl)-4-(3-nitrophenyl)-1,3-thiazole
CID 8963369
5-chloro-2-(3-methoxyphenyl)imidazo[1,2-a]pyridine-3-carbaldehyde
CID 82342872
2-tert-butyl-6-(3-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
CID 39198272
3-(3,4-dimethylphenyl)-6-(3-methoxyphenyl)-2-methylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 39198689
3-(4-methoxy-3-methylphenyl)-6-(2-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 39198880
6-(4-fluorophenyl)-3-phenylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 39198505
[5-(3-nitrophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]methanamine
CID 82105489
2-(3-nitrophenyl)imidazo[1,2-a]pyridine-3-carbaldehyde
CID 2760202

Frequently Asked Questions

What is the IUPAC name of 6-(3-methoxyphenyl)-3-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde?
The IUPAC name of 6-(3-methoxyphenyl)-3-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde (CID 39198698) is 6-(3-methoxyphenyl)-3-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde.
What is the SMILES notation for 6-(3-methoxyphenyl)-3-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde?
The canonical SMILES for 6-(3-methoxyphenyl)-3-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde is COc1cccc(-c2nc3scc(-c4cccc([N+](=O)[O-])c4)n3c2C=O)c1.
What is the InChIKey of 6-(3-methoxyphenyl)-3-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde?
The InChIKey is AYOCSEHEGYYXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3O4S/c1-26-15-7-3-5-13(9-15)18-16(10-23)21-17(11-27-19(21)20-18)12-4-2-6-14(8-12)22(24)25/h2-11H,1H3.
What are the key properties of 6-(3-methoxyphenyl)-3-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde?
6-(3-methoxyphenyl)-3-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde has a molecular weight of 379.40 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methoxyphenyl)-3-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde is sourced from PubChem (CID 39198698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).