N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxynaphthalen-1-yl]quinoline-8-sulfonamide

C26H17N3O3S3 — CID 58565777

IUPACN-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxynaphthalen-1-yl]quinoline-8-sulfonamide
SMILESO=S(=O)(Nc1cc(Sc2nc3ccccc3s2)c(O)c2ccccc12)c1cccc2cccnc12
InChIInChI=1S/C26H17N3O3S3/c30-25-18-10-2-1-9-17(18)20(15-22(25)34-26-28-19-11-3-4-12-21(19)33-26)29-35(31,32)23-13-5-7-16-8-6-14-27-24(16)23/h1-15,29-30H
InChIKeyKBRNBDJNFIBRMN-UHFFFAOYSA-N
MW515.64 g/mol
LogP6.66
Rot. Bonds5

About N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxynaphthalen-1-yl]quinoline-8-sulfonamide

N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxynaphthalen-1-yl]quinoline-8-sulfonamide (PubChem CID 58565777) has the molecular formula C26H17N3O3S3 and a molecular weight of 515.64 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxynaphthalen-1-yl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxynaphthalen-1-yl]quinoline-8-sulfonamide
PubChem CID58565777
Molecular FormulaC26H17N3O3S3
Molecular Weight515.64 g/mol
Exact Mass515.04
IUPAC NameN-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxynaphthalen-1-yl]quinoline-8-sulfonamide
SMILESO=S(=O)(Nc1cc(Sc2nc3ccccc3s2)c(O)c2ccccc12)c1cccc2cccnc12
InChIInChI=1S/C26H17N3O3S3/c30-25-18-10-2-1-9-17(18)20(15-22(25)34-26-28-19-11-3-4-12-21(19)33-26)29-35(31,32)23-13-5-7-16-8-6-14-27-24(16)23/h1-15,29-30H
InChIKeyKBRNBDJNFIBRMN-UHFFFAOYSA-N
XLogP6.66
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.64
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)quinoline-8-sulfonamide
CID 58565702
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]-2,5-dimethoxybenzenesulfonamide
CID 58565683
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]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 58565488
N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxynaphthalen-1-yl]-3-nitrobenzenesulfonamide
CID 4148341
N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)-2,3-dimethylbenzenesulfonamide
CID 58565619
N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)benzenesulfonamide
CID 1296368
2-ethoxy-N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)benzenesulfonamide
CID 58565699
N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)pyridine-3-sulfonamide
CID 58565726
N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)-3-methylbenzenesulfonamide
CID 90278720
(3E)-N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxynaphthalen-1-yl]-4-[benzyl(methyl)amino]-2-methylpenta-1,3-diene-3-sulfonamide
CID 156749760

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxynaphthalen-1-yl]quinoline-8-sulfonamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxynaphthalen-1-yl]quinoline-8-sulfonamide (CID 58565777) is N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxynaphthalen-1-yl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxynaphthalen-1-yl]quinoline-8-sulfonamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxynaphthalen-1-yl]quinoline-8-sulfonamide is O=S(=O)(Nc1cc(Sc2nc3ccccc3s2)c(O)c2ccccc12)c1cccc2cccnc12.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxynaphthalen-1-yl]quinoline-8-sulfonamide?
The InChIKey is KBRNBDJNFIBRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17N3O3S3/c30-25-18-10-2-1-9-17(18)20(15-22(25)34-26-28-19-11-3-4-12-21(19)33-26)29-35(31,32)23-13-5-7-16-8-6-14-27-24(16)23/h1-15,29-30H.
What are the key properties of N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxynaphthalen-1-yl]quinoline-8-sulfonamide?
N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxynaphthalen-1-yl]quinoline-8-sulfonamide has a molecular weight of 515.64 g/mol, XLogP of 6.66, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxynaphthalen-1-yl]quinoline-8-sulfonamide is sourced from PubChem (CID 58565777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).