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

C22H20N4O4S — CID 41349039

IUPACN-[2-(2-methoxyphenyl)ethyl]-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide
SMILESCOc1ccccc1CCNC(=O)c1sc2nc(-c3cccc([N+](=O)[O-])c3)cn2c1C
InChIInChI=1S/C22H20N4O4S/c1-14-20(21(27)23-11-10-15-6-3-4-9-19(15)30-2)31-22-24-18(13-25(14)22)16-7-5-8-17(12-16)26(28)29/h3-9,12-13H,10-11H2,1-2H3,(H,23,27)
InChIKeyPQDNZUDMRXIADD-UHFFFAOYSA-N
MW436.49 g/mol
LogP4.26
Rot. Bonds7

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

N-[2-(2-methoxyphenyl)ethyl]-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide (PubChem CID 41349039) has the molecular formula C22H20N4O4S and a molecular weight of 436.49 g/mol. Its IUPAC name is N-[2-(2-methoxyphenyl)ethyl]-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(2-methoxyphenyl)ethyl]-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide
PubChem CID41349039
Molecular FormulaC22H20N4O4S
Molecular Weight436.49 g/mol
Exact Mass436.12
IUPAC NameN-[2-(2-methoxyphenyl)ethyl]-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide
SMILESCOc1ccccc1CCNC(=O)c1sc2nc(-c3cccc([N+](=O)[O-])c3)cn2c1C
InChIInChI=1S/C22H20N4O4S/c1-14-20(21(27)23-11-10-15-6-3-4-9-19(15)30-2)31-22-24-18(13-25(14)22)16-7-5-8-17(12-16)26(28)29/h3-9,12-13H,10-11H2,1-2H3,(H,23,27)
InChIKeyPQDNZUDMRXIADD-UHFFFAOYSA-N
XLogP4.26
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 54.26
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-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide
CID 122262586
N-benzhydryl-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide
CID 41348991
N-(4-ethoxyphenyl)-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide
CID 41348992
N-(3-acetamidophenyl)-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide
CID 27461405
N-(4-butylphenyl)-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide
CID 41349014
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-(3-chlorophenyl)-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide
CID 18565291
N-[4-(dimethylamino)phenyl]-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide
CID 43953558
N-[2-(2-methoxyphenyl)ethyl]-2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanylacetamide
CID 18562234
N-(3-chloro-4-fluorophenyl)-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide
CID 18565292
N-[(4-methoxyphenyl)methyl]-3-methyl-6-phenylimidazo[2,1-b][1,3]thiazole-2-carboxamide
CID 19164089
6-methoxy-2-(3-nitrophenyl)imidazo[2,1-b][1,3]benzothiazole
CID 19209639

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methoxyphenyl)ethyl]-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide?
The IUPAC name of N-[2-(2-methoxyphenyl)ethyl]-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide (CID 41349039) is N-[2-(2-methoxyphenyl)ethyl]-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide.
What is the SMILES notation for N-[2-(2-methoxyphenyl)ethyl]-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide?
The canonical SMILES for N-[2-(2-methoxyphenyl)ethyl]-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide is COc1ccccc1CCNC(=O)c1sc2nc(-c3cccc([N+](=O)[O-])c3)cn2c1C.
What is the InChIKey of N-[2-(2-methoxyphenyl)ethyl]-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide?
The InChIKey is PQDNZUDMRXIADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4S/c1-14-20(21(27)23-11-10-15-6-3-4-9-19(15)30-2)31-22-24-18(13-25(14)22)16-7-5-8-17(12-16)26(28)29/h3-9,12-13H,10-11H2,1-2H3,(H,23,27).
What are the key properties of N-[2-(2-methoxyphenyl)ethyl]-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide?
N-[2-(2-methoxyphenyl)ethyl]-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide has a molecular weight of 436.49 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methoxyphenyl)ethyl]-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide is sourced from PubChem (CID 41349039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).