2-methyl-N-[4-(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-5-nitrobenzenesulfonamide

C19H16N4O4S2 — CID 41427583

IUPAC2-methyl-N-[4-(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(-c2cn3c(C)csc3n2)cc1
InChIInChI=1S/C19H16N4O4S2/c1-12-3-8-16(23(24)25)9-18(12)29(26,27)21-15-6-4-14(5-7-15)17-10-22-13(2)11-28-19(22)20-17/h3-11,21H,1-2H3
InChIKeyHLRWVQITXRTRRE-UHFFFAOYSA-N
MW428.50 g/mol
LogP4.39
Rot. Bonds5

About 2-methyl-N-[4-(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-5-nitrobenzenesulfonamide

2-methyl-N-[4-(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-5-nitrobenzenesulfonamide (PubChem CID 41427583) has the molecular formula C19H16N4O4S2 and a molecular weight of 428.50 g/mol. Its IUPAC name is 2-methyl-N-[4-(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-methyl-N-[4-(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-5-nitrobenzenesulfonamide
PubChem CID41427583
Molecular FormulaC19H16N4O4S2
Molecular Weight428.50 g/mol
Exact Mass428.06
IUPAC Name2-methyl-N-[4-(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(-c2cn3c(C)csc3n2)cc1
InChIInChI=1S/C19H16N4O4S2/c1-12-3-8-16(23(24)25)9-18(12)29(26,27)21-15-6-4-14(5-7-15)17-10-22-13(2)11-28-19(22)20-17/h3-11,21H,1-2H3
InChIKeyHLRWVQITXRTRRE-UHFFFAOYSA-N
XLogP4.39
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 54.39
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

2-methyl-5-nitro-N-[4-(thiadiazol-4-yl)phenyl]benzenesulfonamide
CID 55985268
2,5-dichloro-N-[4-(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]benzenesulfonamide
CID 41427562
2,4-difluoro-N-[4-(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]benzenesulfonamide
CID 7151333
N-(4-iodophenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 2920673
2-methyl-5-nitro-N-[4-(phenylsulfamoyl)phenyl]benzenesulfonamide
CID 21173747
N-(4-fluorophenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 2796540
2-methyl-N-(4-methyl-3-nitrophenyl)-5-nitrobenzenesulfonamide
CID 2796554
N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-2,5-dimethylbenzenesulfonamide
CID 40696843
N-(2-methyl-5-nitrophenyl)-2-[6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]acetamide
CID 121038785
2-methyl-5-nitro-N-[4-(6-propoxypyridazin-3-yl)phenyl]benzenesulfonamide
CID 30295090
N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-3-nitrobenzenesulfonamide
CID 121028684
2-carboxy-5-[(2-methyl-5-nitrophenyl)sulfonylamino]phenolate
CID 54725190

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-5-nitrobenzenesulfonamide?
The IUPAC name of 2-methyl-N-[4-(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-5-nitrobenzenesulfonamide (CID 41427583) is 2-methyl-N-[4-(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-methyl-N-[4-(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-methyl-N-[4-(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-5-nitrobenzenesulfonamide is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(-c2cn3c(C)csc3n2)cc1.
What is the InChIKey of 2-methyl-N-[4-(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-5-nitrobenzenesulfonamide?
The InChIKey is HLRWVQITXRTRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O4S2/c1-12-3-8-16(23(24)25)9-18(12)29(26,27)21-15-6-4-14(5-7-15)17-10-22-13(2)11-28-19(22)20-17/h3-11,21H,1-2H3.
What are the key properties of 2-methyl-N-[4-(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-5-nitrobenzenesulfonamide?
2-methyl-N-[4-(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-5-nitrobenzenesulfonamide has a molecular weight of 428.50 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 41427583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).