N-(4-ethoxyphenyl)-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide

C21H18N4O4S — CID 41348992

IUPACN-(4-ethoxyphenyl)-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide
SMILESCCOc1ccc(NC(=O)c2sc3nc(-c4cccc([N+](=O)[O-])c4)cn3c2C)cc1
InChIInChI=1S/C21H18N4O4S/c1-3-29-17-9-7-15(8-10-17)22-20(26)19-13(2)24-12-18(23-21(24)30-19)14-5-4-6-16(11-14)25(27)28/h4-12H,3H2,1-2H3,(H,22,26)
InChIKeyCBXJUFWAAGWGOC-UHFFFAOYSA-N
MW422.47 g/mol
LogP4.93
Rot. Bonds6

About N-(4-ethoxyphenyl)-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide

N-(4-ethoxyphenyl)-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide (PubChem CID 41348992) has the molecular formula C21H18N4O4S and a molecular weight of 422.47 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide
PubChem CID41348992
Molecular FormulaC21H18N4O4S
Molecular Weight422.47 g/mol
Exact Mass422.10
IUPAC NameN-(4-ethoxyphenyl)-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide
SMILESCCOc1ccc(NC(=O)c2sc3nc(-c4cccc([N+](=O)[O-])c4)cn3c2C)cc1
InChIInChI=1S/C21H18N4O4S/c1-3-29-17-9-7-15(8-10-17)22-20(26)19-13(2)24-12-18(23-21(24)30-19)14-5-4-6-16(11-14)25(27)28/h4-12H,3H2,1-2H3,(H,22,26)
InChIKeyCBXJUFWAAGWGOC-UHFFFAOYSA-N
XLogP4.93
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(4-butylphenyl)-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide
CID 41349014
N-[4-(dimethylamino)phenyl]-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide
CID 43953558
N-(3-acetamidophenyl)-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide
CID 27461405
N-(3-chlorophenyl)-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide
CID 18565291
N-(3-chloro-4-fluorophenyl)-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide
CID 18565292
N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide
CID 122262586
3-methyl-6-(3-nitrophenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]imidazo[2,1-b][1,3]thiazole-2-carboxamide
CID 43953564
3-methyl-N-(4-methyl-1,3-thiazol-2-yl)-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide
CID 7080141
N-benzhydryl-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide
CID 41348991
N-[2-(2-methoxyphenyl)ethyl]-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide
CID 41349039
6-methoxy-2-(3-nitrophenyl)imidazo[2,1-b][1,3]benzothiazole
CID 19209639
N-(4-cyanophenyl)-3-methyl-6-phenylimidazo[2,1-b][1,3]thiazole-2-carboxamide
CID 19164164

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide?
The IUPAC name of N-(4-ethoxyphenyl)-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide (CID 41348992) is N-(4-ethoxyphenyl)-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide?
The canonical SMILES for N-(4-ethoxyphenyl)-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide is CCOc1ccc(NC(=O)c2sc3nc(-c4cccc([N+](=O)[O-])c4)cn3c2C)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide?
The InChIKey is CBXJUFWAAGWGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4S/c1-3-29-17-9-7-15(8-10-17)22-20(26)19-13(2)24-12-18(23-21(24)30-19)14-5-4-6-16(11-14)25(27)28/h4-12H,3H2,1-2H3,(H,22,26).
What are the key properties of N-(4-ethoxyphenyl)-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide?
N-(4-ethoxyphenyl)-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide has a molecular weight of 422.47 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide is sourced from PubChem (CID 41348992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).