2-(1,3-benzothiazol-2-ylsulfanyl)naphthalene-1,4-diol

C17H11NO2S2 — CID 15141994

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)naphthalene-1,4-diol
SMILESOc1cc(Sc2nc3ccccc3s2)c(O)c2ccccc12
InChIInChI=1S/C17H11NO2S2/c19-13-9-15(16(20)11-6-2-1-5-10(11)13)22-17-18-12-7-3-4-8-14(12)21-17/h1-9,19-20H
InChIKeyNDXJHEIPMGZNNK-UHFFFAOYSA-N
MW325.41 g/mol
LogP5.01
Rot. Bonds2

About 2-(1,3-benzothiazol-2-ylsulfanyl)naphthalene-1,4-diol

2-(1,3-benzothiazol-2-ylsulfanyl)naphthalene-1,4-diol (PubChem CID 15141994) has the molecular formula C17H11NO2S2 and a molecular weight of 325.41 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)naphthalene-1,4-diol.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)naphthalene-1,4-diol
PubChem CID15141994
Molecular FormulaC17H11NO2S2
Molecular Weight325.41 g/mol
Exact Mass325.02
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)naphthalene-1,4-diol
SMILESOc1cc(Sc2nc3ccccc3s2)c(O)c2ccccc12
InChIInChI=1S/C17H11NO2S2/c19-13-9-15(16(20)11-6-2-1-5-10(11)13)22-17-18-12-7-3-4-8-14(12)21-17/h1-9,19-20H
InChIKeyNDXJHEIPMGZNNK-UHFFFAOYSA-N
XLogP5.01
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.41
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze 2-(1,3-benzothiazol-2-ylsulfanyl)naphthalene-1,4-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 58565488
N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxynaphthalen-1-yl]quinoline-8-sulfonamide
CID 58565777
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-nitrobenzenesulfonamide
CID 4148341
N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxynaphthalen-1-yl]-2,5-dimethoxybenzenesulfonamide
CID 58565683
2-phenylsulfanylnaphthalene-1,4-diol
CID 15508792
2-[[4-(1,3-benzothiazol-2-yldisulfanyl)naphthalen-1-yl]disulfanyl]-1,3-benzothiazole
CID 18349403
2-(2-phenylquinazolin-4-yl)sulfanyl-1,3-benzothiazole
CID 7454001
N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxyphenyl]benzenesulfonamide
CID 6620635
1-[2-(1,3-benzothiazol-2-ylsulfanyl)phenyl]ethanamine
CID 43189263
(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 2-(1,3-benzothiazol-2-ylsulfanyl)naphthalene-1,4-diol?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)naphthalene-1,4-diol (CID 15141994) is 2-(1,3-benzothiazol-2-ylsulfanyl)naphthalene-1,4-diol.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)naphthalene-1,4-diol?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)naphthalene-1,4-diol is Oc1cc(Sc2nc3ccccc3s2)c(O)c2ccccc12.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)naphthalene-1,4-diol?
The InChIKey is NDXJHEIPMGZNNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO2S2/c19-13-9-15(16(20)11-6-2-1-5-10(11)13)22-17-18-12-7-3-4-8-14(12)21-17/h1-9,19-20H.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)naphthalene-1,4-diol?
2-(1,3-benzothiazol-2-ylsulfanyl)naphthalene-1,4-diol has a molecular weight of 325.41 g/mol, XLogP of 5.01, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)naphthalene-1,4-diol is sourced from PubChem (CID 15141994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).