4-[[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-3-nitrobenzenesulfonamide

C17H14N6O5S2 — CID 108772503

IUPAC4-[[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-3-nitrobenzenesulfonamide
SMILESCOc1ccccc1-c1csc2nc(Nc3ccc(S(N)(=O)=O)cc3[N+](=O)[O-])nn12
InChIInChI=1S/C17H14N6O5S2/c1-28-15-5-3-2-4-11(15)14-9-29-17-20-16(21-22(14)17)19-12-7-6-10(30(18,26)27)8-13(12)23(24)25/h2-9H,1H3,(H,19,21)(H2,18,26,27)
InChIKeyPHTQFSYLALUCLB-UHFFFAOYSA-N
MW446.47 g/mol
LogP2.77
Rot. Bonds6

About 4-[[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-3-nitrobenzenesulfonamide

4-[[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-3-nitrobenzenesulfonamide (PubChem CID 108772503) has the molecular formula C17H14N6O5S2 and a molecular weight of 446.47 g/mol. Its IUPAC name is 4-[[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-3-nitrobenzenesulfonamide
PubChem CID108772503
Molecular FormulaC17H14N6O5S2
Molecular Weight446.47 g/mol
Exact Mass446.05
IUPAC Name4-[[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-3-nitrobenzenesulfonamide
SMILESCOc1ccccc1-c1csc2nc(Nc3ccc(S(N)(=O)=O)cc3[N+](=O)[O-])nn12
InChIInChI=1S/C17H14N6O5S2/c1-28-15-5-3-2-4-11(15)14-9-29-17-20-16(21-22(14)17)19-12-7-6-10(30(18,26)27)8-13(12)23(24)25/h2-9H,1H3,(H,19,21)(H2,18,26,27)
InChIKeyPHTQFSYLALUCLB-UHFFFAOYSA-N
XLogP2.77
TPSA154.75 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-nitrobenzamide
CID 108728735
4-methoxy-N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzenesulfonamide
CID 108780737
4-chloro-N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-nitrobenzamide
CID 108728711
N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]cyclopropanesulfonamide
CID 108780749
6-(2-methoxyphenyl)-N-(3-methylquinoxalin-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-amine
CID 108772525
N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-morpholin-4-yl-3-nitrobenzamide
CID 108728721
N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]butane-1-sulfonamide
CID 108780734
N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]naphthalene-1-carboxamide
CID 108752665
4-bromo-N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzamide
CID 108728841
N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-5-methylfuran-2-carboxamide
CID 108728826
3,4-dimethoxy-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)benzenesulfonamide
CID 108780578
3-nitro-4-(2-phenoxyanilino)benzenesulfonamide
CID 22730653

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-3-nitrobenzenesulfonamide (CID 108772503) is 4-[[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-3-nitrobenzenesulfonamide is COc1ccccc1-c1csc2nc(Nc3ccc(S(N)(=O)=O)cc3[N+](=O)[O-])nn12.
What is the InChIKey of 4-[[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-3-nitrobenzenesulfonamide?
The InChIKey is PHTQFSYLALUCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6O5S2/c1-28-15-5-3-2-4-11(15)14-9-29-17-20-16(21-22(14)17)19-12-7-6-10(30(18,26)27)8-13(12)23(24)25/h2-9H,1H3,(H,19,21)(H2,18,26,27).
What are the key properties of 4-[[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-3-nitrobenzenesulfonamide?
4-[[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-3-nitrobenzenesulfonamide has a molecular weight of 446.47 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 108772503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).