2-naphthalen-1-yl-3-sulfanyl-2H-1,3-benzothiazole

C17H13NS2 — CID 139620869

IUPAC2-naphthalen-1-yl-3-sulfanyl-2H-1,3-benzothiazole
SMILESSN1c2ccccc2SC1c1cccc2ccccc12
InChIInChI=1S/C17H13NS2/c19-18-15-10-3-4-11-16(15)20-17(18)14-9-5-7-12-6-1-2-8-13(12)14/h1-11,17,19H
InChIKeyRAZQBSVVGBGYNV-UHFFFAOYSA-N
MW295.43 g/mol
LogP5.30
Rot. Bonds1

About 2-naphthalen-1-yl-3-sulfanyl-2H-1,3-benzothiazole

2-naphthalen-1-yl-3-sulfanyl-2H-1,3-benzothiazole (PubChem CID 139620869) has the molecular formula C17H13NS2 and a molecular weight of 295.43 g/mol. Its IUPAC name is 2-naphthalen-1-yl-3-sulfanyl-2H-1,3-benzothiazole.

Molecular Properties

Compound Name2-naphthalen-1-yl-3-sulfanyl-2H-1,3-benzothiazole
PubChem CID139620869
Molecular FormulaC17H13NS2
Molecular Weight295.43 g/mol
Exact Mass295.05
IUPAC Name2-naphthalen-1-yl-3-sulfanyl-2H-1,3-benzothiazole
SMILESSN1c2ccccc2SC1c1cccc2ccccc12
InChIInChI=1S/C17H13NS2/c19-18-15-10-3-4-11-16(15)20-17(18)14-9-5-7-12-6-1-2-8-13(12)14/h1-11,17,19H
InChIKeyRAZQBSVVGBGYNV-UHFFFAOYSA-N
XLogP5.30
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.43
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(4bR)-4bH-isoindolo[1,2-b][1,3]benzothiazol-11-one
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(2R)-2-naphthalen-1-yl-2,3-dihydro-1,3-benzothiazole
CID 102081822
5-naphthalen-1-yl-5H-tetrazole
CID 174663110
2-naphthalen-1-yl-3-propan-2-yl-1,3-thiazolidin-4-one
CID 101199621
3-butyl-2-phenyl-2H-1,3-benzothiazole
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2-naphthalen-1-yltriazole
CID 57075336
2-naphthalen-1-yl-1,3-dioxole
CID 67839712
2-[(1R,9R)-8,16-dithia-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl]ethanol
CID 10968639
2-naphthalen-1-ylcyclopropan-1-amine
CID 43810345
3-methyl-2-naphthalen-1-yl-2H-azirine
CID 11217607
3-[(2R)-2-naphthalen-1-yl-4-oxo-1,3-thiazolidin-3-yl]imidazolidine-2,4-dione
CID 708461
1-cyclohexa-2,5-dien-1-ylnaphthalene
CID 15535611

Frequently Asked Questions

What is the IUPAC name of 2-naphthalen-1-yl-3-sulfanyl-2H-1,3-benzothiazole?
The IUPAC name of 2-naphthalen-1-yl-3-sulfanyl-2H-1,3-benzothiazole (CID 139620869) is 2-naphthalen-1-yl-3-sulfanyl-2H-1,3-benzothiazole.
What is the SMILES notation for 2-naphthalen-1-yl-3-sulfanyl-2H-1,3-benzothiazole?
The canonical SMILES for 2-naphthalen-1-yl-3-sulfanyl-2H-1,3-benzothiazole is SN1c2ccccc2SC1c1cccc2ccccc12.
What is the InChIKey of 2-naphthalen-1-yl-3-sulfanyl-2H-1,3-benzothiazole?
The InChIKey is RAZQBSVVGBGYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NS2/c19-18-15-10-3-4-11-16(15)20-17(18)14-9-5-7-12-6-1-2-8-13(12)14/h1-11,17,19H.
What are the key properties of 2-naphthalen-1-yl-3-sulfanyl-2H-1,3-benzothiazole?
2-naphthalen-1-yl-3-sulfanyl-2H-1,3-benzothiazole has a molecular weight of 295.43 g/mol, XLogP of 5.30, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-naphthalen-1-yl-3-sulfanyl-2H-1,3-benzothiazole is sourced from PubChem (CID 139620869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).