4-chloro-N-[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-nitrobenzenesulfonamide

C16H9Cl2N5O4S2 — CID 108780686

IUPAC4-chloro-N-[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)Nc2nc3scc(-c4ccc(Cl)cc4)n3n2)ccc1Cl
InChIInChI=1S/C16H9Cl2N5O4S2/c17-10-3-1-9(2-4-10)14-8-28-16-19-15(20-22(14)16)21-29(26,27)11-5-6-12(18)13(7-11)23(24)25/h1-8H,(H,20,21)
InChIKeyLCIWJQUNIGKMLE-UHFFFAOYSA-N
MW470.32 g/mol
LogP4.47
Rot. Bonds5

About 4-chloro-N-[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-nitrobenzenesulfonamide

4-chloro-N-[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-nitrobenzenesulfonamide (PubChem CID 108780686) has the molecular formula C16H9Cl2N5O4S2 and a molecular weight of 470.32 g/mol. Its IUPAC name is 4-chloro-N-[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-nitrobenzenesulfonamide
PubChem CID108780686
Molecular FormulaC16H9Cl2N5O4S2
Molecular Weight470.32 g/mol
Exact Mass468.95
IUPAC Name4-chloro-N-[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)Nc2nc3scc(-c4ccc(Cl)cc4)n3n2)ccc1Cl
InChIInChI=1S/C16H9Cl2N5O4S2/c17-10-3-1-9(2-4-10)14-8-28-16-19-15(20-22(14)16)21-29(26,27)11-5-6-12(18)13(7-11)23(24)25/h1-8H,(H,20,21)
InChIKeyLCIWJQUNIGKMLE-UHFFFAOYSA-N
XLogP4.47
TPSA119.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.32
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2,4-dimethylbenzenesulfonamide
CID 108780689
N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)benzenesulfonamide
CID 108780564
4-methoxy-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzenesulfonamide
CID 108780595
4-chloro-N-(4-chlorophenyl)-3-nitrobenzenesulfonamide
CID 2888137
N-[6-(2,5-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-ethoxybenzenesulfonamide
CID 108783133
3,4-dimethoxy-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)benzenesulfonamide
CID 108780578
4-chloro-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-nitrobenzamide
CID 108729137
5-chloro-2-methoxy-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)benzenesulfonamide
CID 108780573
4-chloro-N-[6-(2,5-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-nitrobenzamide
CID 108742466
N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 108780600
2,4-dimethyl-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzenesulfonamide
CID 108780603
2,5-dichloro-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzamide
CID 108727944

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-chloro-N-[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-nitrobenzenesulfonamide (CID 108780686) is 4-chloro-N-[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-chloro-N-[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-nitrobenzenesulfonamide is O=[N+]([O-])c1cc(S(=O)(=O)Nc2nc3scc(-c4ccc(Cl)cc4)n3n2)ccc1Cl.
What is the InChIKey of 4-chloro-N-[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-nitrobenzenesulfonamide?
The InChIKey is LCIWJQUNIGKMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl2N5O4S2/c17-10-3-1-9(2-4-10)14-8-28-16-19-15(20-22(14)16)21-29(26,27)11-5-6-12(18)13(7-11)23(24)25/h1-8H,(H,20,21).
What are the key properties of 4-chloro-N-[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-nitrobenzenesulfonamide?
4-chloro-N-[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-nitrobenzenesulfonamide has a molecular weight of 470.32 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 108780686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).