propan-2-yl 5-formyl-3-methyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxylate

C17H15N3O5S — CID 82036120

IUPACpropan-2-yl 5-formyl-3-methyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxylate
SMILESCc1c(C(=O)OC(C)C)sc2nc(-c3ccc([N+](=O)[O-])cc3)c(C=O)n12
InChIInChI=1S/C17H15N3O5S/c1-9(2)25-16(22)15-10(3)19-13(8-21)14(18-17(19)26-15)11-4-6-12(7-5-11)20(23)24/h4-9H,1-3H3
InChIKeyIRWMTZGWJIFMIC-UHFFFAOYSA-N
MW373.39 g/mol
LogP3.66
Rot. Bonds5

About propan-2-yl 5-formyl-3-methyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxylate

propan-2-yl 5-formyl-3-methyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxylate (PubChem CID 82036120) has the molecular formula C17H15N3O5S and a molecular weight of 373.39 g/mol. Its IUPAC name is propan-2-yl 5-formyl-3-methyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-formyl-3-methyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxylate
PubChem CID82036120
Molecular FormulaC17H15N3O5S
Molecular Weight373.39 g/mol
Exact Mass373.07
IUPAC Namepropan-2-yl 5-formyl-3-methyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxylate
SMILESCc1c(C(=O)OC(C)C)sc2nc(-c3ccc([N+](=O)[O-])cc3)c(C=O)n12
InChIInChI=1S/C17H15N3O5S/c1-9(2)25-16(22)15-10(3)19-13(8-21)14(18-17(19)26-15)11-4-6-12(7-5-11)20(23)24/h4-9H,1-3H3
InChIKeyIRWMTZGWJIFMIC-UHFFFAOYSA-N
XLogP3.66
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(4-nitrophenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 50878469
2,3-dimethyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 50878467
ethyl 5-formyl-3-methyl-6-(5,6,7,8-tetrahydronaphthalen-2-yl)imidazo[2,1-b][1,3]thiazole-2-carboxylate
CID 82036074
2,3-dimethyl-6-(4-phenylphenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 82036098
ethyl 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-formyl-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate
CID 82036157
6-(3-methoxyphenyl)-3-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 39198698
3,5-dimethyl-6-(4-propan-2-yloxyphenyl)imidazo[2,1-b][1,3]thiazole-2-carboxylic acid
CID 75357349
2-cyclohexyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
CID 39197993
2-(4-bromophenyl)-1-methyl-6-nitroimidazo[2,1-b][1,3]benzothiazole
CID 19209671
propan-2-yl 5-(4-nitrophenyl)furan-2-carboxylate
CID 43018407
6-(4-ethylphenyl)-3,5-dimethylimidazo[2,1-b][1,3]thiazole-2-carboxylic acid
CID 39200635
10-methyl-4-(4-propan-2-yloxyphenyl)-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-3-carbaldehyde
CID 82036234

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-formyl-3-methyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxylate?
The IUPAC name of propan-2-yl 5-formyl-3-methyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxylate (CID 82036120) is propan-2-yl 5-formyl-3-methyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxylate.
What is the SMILES notation for propan-2-yl 5-formyl-3-methyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxylate?
The canonical SMILES for propan-2-yl 5-formyl-3-methyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxylate is Cc1c(C(=O)OC(C)C)sc2nc(-c3ccc([N+](=O)[O-])cc3)c(C=O)n12.
What is the InChIKey of propan-2-yl 5-formyl-3-methyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxylate?
The InChIKey is IRWMTZGWJIFMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O5S/c1-9(2)25-16(22)15-10(3)19-13(8-21)14(18-17(19)26-15)11-4-6-12(7-5-11)20(23)24/h4-9H,1-3H3.
What are the key properties of propan-2-yl 5-formyl-3-methyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxylate?
propan-2-yl 5-formyl-3-methyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxylate has a molecular weight of 373.39 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-formyl-3-methyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxylate is sourced from PubChem (CID 82036120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).