4-[(4-nitrophenyl)methylideneamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C16H12N4O4S2 — CID 5236584

IUPAC4-[(4-nitrophenyl)methylideneamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(/C=N/c2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1
InChIInChI=1S/C16H12N4O4S2/c21-20(22)14-5-1-12(2-6-14)11-18-13-3-7-15(8-4-13)26(23,24)19-16-17-9-10-25-16/h1-11H,(H,17,19)/b18-11+
InChIKeyLLJFRSRPDMCODN-WOJGMQOQSA-N
MW388.43 g/mol
LogP3.60
Rot. Bonds6

About 4-[(4-nitrophenyl)methylideneamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[(4-nitrophenyl)methylideneamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 5236584) has the molecular formula C16H12N4O4S2 and a molecular weight of 388.43 g/mol. Its IUPAC name is 4-[(4-nitrophenyl)methylideneamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(4-nitrophenyl)methylideneamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID5236584
Molecular FormulaC16H12N4O4S2
Molecular Weight388.43 g/mol
Exact Mass388.03
IUPAC Name4-[(4-nitrophenyl)methylideneamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(/C=N/c2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1
InChIInChI=1S/C16H12N4O4S2/c21-20(22)14-5-1-12(2-6-14)11-18-13-3-7-15(8-4-13)26(23,24)19-16-17-9-10-25-16/h1-11H,(H,17,19)/b18-11+
InChIKeyLLJFRSRPDMCODN-WOJGMQOQSA-N
XLogP3.60
TPSA114.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

Nitrosulfathiazole
CID 10127
4-nitro-N-(4-phenyl-1,3-thiazol-2-yl)benzenesulfonamide
CID 1104657
3-methyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzenesulfonamide
CID 2105710
3,4-dimethyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzenesulfonamide
CID 2161811
4-Amino-N-[4-(3-nitro-phenyl)-thiazol-2-yl]-benzenesulfonamide
CID 10407177
4-amino-3-[(2-nitrophenyl)diazenyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 224560
2-nitro-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzenesulfonamide
CID 1724694
1-(p-Tolyl)-3-[4-(thiazol-2-ylsulfamoyl)phenyl]thiourea
CID 44582824
4-methyl-N-[5-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide
CID 162648850
4-methyl-3-nitro-N-1,3-thiazol-2-ylbenzenesulfonamide
CID 2836765
4-(benzylamino)-N-thiazol-2-yl-benzenesulfonamide
CID 487903
4-[(2-aminophenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 70701446

Frequently Asked Questions

What is the IUPAC name of 4-[(4-nitrophenyl)methylideneamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[(4-nitrophenyl)methylideneamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 5236584) is 4-[(4-nitrophenyl)methylideneamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[(4-nitrophenyl)methylideneamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[(4-nitrophenyl)methylideneamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is O=[N+]([O-])c1ccc(/C=N/c2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1.
What is the InChIKey of 4-[(4-nitrophenyl)methylideneamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is LLJFRSRPDMCODN-WOJGMQOQSA-N. The full InChI is InChI=1S/C16H12N4O4S2/c21-20(22)14-5-1-12(2-6-14)11-18-13-3-7-15(8-4-13)26(23,24)19-16-17-9-10-25-16/h1-11H,(H,17,19)/b18-11+.
What are the key properties of 4-[(4-nitrophenyl)methylideneamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-[(4-nitrophenyl)methylideneamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 388.43 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-nitrophenyl)methylideneamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 5236584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).