4-hydroxy-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-nitrobenzenesulfonamide

C14H11N3O5S3 — CID 29457221

IUPAC4-hydroxy-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-nitrobenzenesulfonamide
SMILESCSc1nc2ccc(NS(=O)(=O)c3ccc(O)c([N+](=O)[O-])c3)cc2s1
InChIInChI=1S/C14H11N3O5S3/c1-23-14-15-10-4-2-8(6-13(10)24-14)16-25(21,22)9-3-5-12(18)11(7-9)17(19)20/h2-7,16,18H,1H3
InChIKeyMKCZWDHMXKXYOY-UHFFFAOYSA-N
MW397.46 g/mol
LogP3.43
Rot. Bonds5

About 4-hydroxy-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-nitrobenzenesulfonamide

4-hydroxy-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-nitrobenzenesulfonamide (PubChem CID 29457221) has the molecular formula C14H11N3O5S3 and a molecular weight of 397.46 g/mol. Its IUPAC name is 4-hydroxy-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-hydroxy-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-nitrobenzenesulfonamide
PubChem CID29457221
Molecular FormulaC14H11N3O5S3
Molecular Weight397.46 g/mol
Exact Mass396.99
IUPAC Name4-hydroxy-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-nitrobenzenesulfonamide
SMILESCSc1nc2ccc(NS(=O)(=O)c3ccc(O)c([N+](=O)[O-])c3)cc2s1
InChIInChI=1S/C14H11N3O5S3/c1-23-14-15-10-4-2-8(6-13(10)24-14)16-25(21,22)9-3-5-12(18)11(7-9)17(19)20/h2-7,16,18H,1H3
InChIKeyMKCZWDHMXKXYOY-UHFFFAOYSA-N
XLogP3.43
TPSA122.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 53.43
H-Bond Donors ≤ 52
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

4-hydroxy-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-3-nitrobenzenesulfonamide
CID 39770439
3,5-difluoro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide
CID 50840016
N-(4-ethylsulfonylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 30180860
N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)-3-fluoro-4-methylbenzenesulfonamide
CID 50840019
4-hydroxy-N-(6-methyl-3-pyridinyl)-3-nitrobenzenesulfonamide
CID 81496749
4-hydroxy-3-nitro-N-(3-propan-2-ylphenyl)benzenesulfonamide
CID 31580529
4-fluoro-N-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide
CID 83280704
4-fluoro-3-methyl-N-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide
CID 50839805
N-(4-cyanophenyl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 43000996
N-(4-butan-2-ylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 43001005
N-(2-methyl-1,3-benzothiazol-6-yl)-2-nitrobenzenesulfonamide
CID 8603504
3,5-difluoro-N-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide
CID 50839950

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-nitrobenzenesulfonamide?
The IUPAC name of 4-hydroxy-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-nitrobenzenesulfonamide (CID 29457221) is 4-hydroxy-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-hydroxy-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-hydroxy-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-nitrobenzenesulfonamide is CSc1nc2ccc(NS(=O)(=O)c3ccc(O)c([N+](=O)[O-])c3)cc2s1.
What is the InChIKey of 4-hydroxy-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-nitrobenzenesulfonamide?
The InChIKey is MKCZWDHMXKXYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O5S3/c1-23-14-15-10-4-2-8(6-13(10)24-14)16-25(21,22)9-3-5-12(18)11(7-9)17(19)20/h2-7,16,18H,1H3.
What are the key properties of 4-hydroxy-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-nitrobenzenesulfonamide?
4-hydroxy-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-nitrobenzenesulfonamide has a molecular weight of 397.46 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 29457221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).