2,3-dimethyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde

C14H11N3O3S — CID 50878469

IUPAC2,3-dimethyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde
SMILESCc1sc2nc(-c3ccc([N+](=O)[O-])cc3)c(C=O)n2c1C
InChIInChI=1S/C14H11N3O3S/c1-8-9(2)21-14-15-13(12(7-18)16(8)14)10-3-5-11(6-4-10)17(19)20/h3-7H,1-2H3
InChIKeyCTAZPXODRGVUHV-UHFFFAOYSA-N
MW301.33 g/mol
LogP3.40
Rot. Bonds3

About 2,3-dimethyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde

2,3-dimethyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde (PubChem CID 50878469) has the molecular formula C14H11N3O3S and a molecular weight of 301.33 g/mol. Its IUPAC name is 2,3-dimethyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde.

Molecular Properties

Compound Name2,3-dimethyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde
PubChem CID50878469
Molecular FormulaC14H11N3O3S
Molecular Weight301.33 g/mol
Exact Mass301.05
IUPAC Name2,3-dimethyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde
SMILESCc1sc2nc(-c3ccc([N+](=O)[O-])cc3)c(C=O)n2c1C
InChIInChI=1S/C14H11N3O3S/c1-8-9(2)21-14-15-13(12(7-18)16(8)14)10-3-5-11(6-4-10)17(19)20/h3-7H,1-2H3
InChIKeyCTAZPXODRGVUHV-UHFFFAOYSA-N
XLogP3.40
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2,3-dimethyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 50878467
2,3-dimethyl-6-(4-phenylphenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 82036098
propan-2-yl 5-formyl-3-methyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxylate
CID 82036120
2,5-dimethyl-4-(4-nitrophenyl)-1,3-thiazole
CID 67621456
2,3-dimethyl-6-(2-oxo-3H-1,3-benzoxazol-6-yl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 39200863
3-(4-chlorophenyl)-2-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 39198378
2-cyclohexyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
CID 39197993
6-(4-ethylphenyl)-2-methyl-3-phenylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 39198440
2-(4-bromophenyl)-1-methyl-6-nitroimidazo[2,1-b][1,3]benzothiazole
CID 19209671
2-ethyl-3,6-bis(4-methylphenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 39198367
2,3-dimethyl-6-propylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 83085706
6-(4-ethylphenyl)-2,3,5-trimethylimidazo[2,1-b][1,3]thiazole
CID 83086720

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde?
The IUPAC name of 2,3-dimethyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde (CID 50878469) is 2,3-dimethyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde.
What is the SMILES notation for 2,3-dimethyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde?
The canonical SMILES for 2,3-dimethyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde is Cc1sc2nc(-c3ccc([N+](=O)[O-])cc3)c(C=O)n2c1C.
What is the InChIKey of 2,3-dimethyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde?
The InChIKey is CTAZPXODRGVUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3S/c1-8-9(2)21-14-15-13(12(7-18)16(8)14)10-3-5-11(6-4-10)17(19)20/h3-7H,1-2H3.
What are the key properties of 2,3-dimethyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde?
2,3-dimethyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde has a molecular weight of 301.33 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde is sourced from PubChem (CID 50878469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).