N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxyphenyl]benzenesulfonamide

C19H14N2O3S3 — CID 6620635

IUPACN-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxyphenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(O)c(Sc2nc3ccccc3s2)c1)c1ccccc1
InChIInChI=1S/C19H14N2O3S3/c22-16-11-10-13(21-27(23,24)14-6-2-1-3-7-14)12-18(16)26-19-20-15-8-4-5-9-17(15)25-19/h1-12,21-22H
InChIKeyQNCXLJHWIBYWBM-UHFFFAOYSA-N
MW414.53 g/mol
LogP4.95
Rot. Bonds5

About N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxyphenyl]benzenesulfonamide

N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxyphenyl]benzenesulfonamide (PubChem CID 6620635) has the molecular formula C19H14N2O3S3 and a molecular weight of 414.53 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxyphenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxyphenyl]benzenesulfonamide
PubChem CID6620635
Molecular FormulaC19H14N2O3S3
Molecular Weight414.53 g/mol
Exact Mass414.02
IUPAC NameN-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxyphenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(O)c(Sc2nc3ccccc3s2)c1)c1ccccc1
InChIInChI=1S/C19H14N2O3S3/c22-16-11-10-13(21-27(23,24)14-6-2-1-3-7-14)12-18(16)26-19-20-15-8-4-5-9-17(15)25-19/h1-12,21-22H
InChIKeyQNCXLJHWIBYWBM-UHFFFAOYSA-N
XLogP4.95
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxy-5-methylphenyl]-4-methylbenzenesulfonamide
CID 1187092
2-[[6-(benzenesulfonamido)-1,3-benzothiazol-2-yl]sulfanyl]-N-benzhydrylacetamide
CID 25038920
N-[5-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxy-2-methylphenyl]-2,4,6-trimethylbenzenesulfonamide
CID 4856227
N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxynaphthalen-1-yl]-3-methoxybenzenesulfonamide
CID 58565818
N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxynaphthalen-1-yl]propane-2-sulfonamide
CID 58565676
N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxynaphthalen-1-yl]-3-nitrobenzenesulfonamide
CID 4148341
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]benzenesulfonamide
CID 8004145
2-(1,3-benzothiazol-2-ylsulfanyl)naphthalene-1,4-diol
CID 15141994
N-[5-(benzenesulfonamido)-1,3-benzothiazol-2-yl]acetamide
CID 20971886
3-fluoro-N-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide
CID 50839876
4-fluoro-N-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide
CID 83280704
4-hydroxy-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-nitrobenzenesulfonamide
CID 29457221

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxyphenyl]benzenesulfonamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxyphenyl]benzenesulfonamide (CID 6620635) is N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxyphenyl]benzenesulfonamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxyphenyl]benzenesulfonamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxyphenyl]benzenesulfonamide is O=S(=O)(Nc1ccc(O)c(Sc2nc3ccccc3s2)c1)c1ccccc1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxyphenyl]benzenesulfonamide?
The InChIKey is QNCXLJHWIBYWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O3S3/c22-16-11-10-13(21-27(23,24)14-6-2-1-3-7-14)12-18(16)26-19-20-15-8-4-5-9-17(15)25-19/h1-12,21-22H.
What are the key properties of N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxyphenyl]benzenesulfonamide?
N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxyphenyl]benzenesulfonamide has a molecular weight of 414.53 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxyphenyl]benzenesulfonamide is sourced from PubChem (CID 6620635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).