2-(1,3-benzothiazol-2-ylsulfanyl)-1-naphthalen-2-ylethanone

C19H13NOS2 — CID 779419

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-1-naphthalen-2-ylethanone
SMILESO=C(CSc1nc2ccccc2s1)c1ccc2ccccc2c1
InChIInChI=1S/C19H13NOS2/c21-17(15-10-9-13-5-1-2-6-14(13)11-15)12-22-19-20-16-7-3-4-8-18(16)23-19/h1-11H,12H2
InChIKeyQPOKRKLKPQGGMH-UHFFFAOYSA-N
MW335.45 g/mol
LogP5.42
Rot. Bonds4

About 2-(1,3-benzothiazol-2-ylsulfanyl)-1-naphthalen-2-ylethanone

2-(1,3-benzothiazol-2-ylsulfanyl)-1-naphthalen-2-ylethanone (PubChem CID 779419) has the molecular formula C19H13NOS2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-naphthalen-2-ylethanone.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-1-naphthalen-2-ylethanone
PubChem CID779419
Molecular FormulaC19H13NOS2
Molecular Weight335.45 g/mol
Exact Mass335.04
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-1-naphthalen-2-ylethanone
SMILESO=C(CSc1nc2ccccc2s1)c1ccc2ccccc2c1
InChIInChI=1S/C19H13NOS2/c21-17(15-10-9-13-5-1-2-6-14(13)11-15)12-22-19-20-16-7-3-4-8-18(16)23-19/h1-11H,12H2
InChIKeyQPOKRKLKPQGGMH-UHFFFAOYSA-N
XLogP5.42
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.45
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(1,3-benzothiazol-2-ylsulfanyl)-1-naphthalen-2-ylethanone 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

4-[(1,3-Benzothiazol-2-ylsulfanyl)methyl]benzohydrazide
CID 2435403
2-(1,3-Benzothiazol-2-yl)-1-phenylethan-1-one
CID 2435387
N-(1,3-Benzothiazol-2-YL)-1-naphthamide
CID 708647
2-(Benzothiazol-2-ylsulfanyl)-1-phenyl-ethanone
CID 264060
2-Benzoylbenzothiazole
CID 318178
4-(1,3-Benzothiazol-2-ylsulfanylmethyl)benzamide
CID 17448916
N-(2-aminophenyl)-4-((benzo[d]thiazol-2-ylthio)methyl)benzamide
CID 10293869
Benzothiazole, 2-[(1-naphthalenylmethyl)thio]-
CID 588275
2-(1,3-Benzothiazol-2-ylthio)-1-(3-nitrophenyl)ethanone
CID 837895
N-[2-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]naphthalene-1-carboxamide
CID 3639226
N-[2-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-4-tert-butylbenzamide
CID 4185749
N-{2-[(3-acetyl-2,4,6-trimethylbenzyl)sulfanyl]-1,3-benzothiazol-6-yl}-3-phenylpropanamide
CID 9541180

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-naphthalen-2-ylethanone?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-naphthalen-2-ylethanone (CID 779419) is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-naphthalen-2-ylethanone.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-naphthalen-2-ylethanone?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-naphthalen-2-ylethanone is O=C(CSc1nc2ccccc2s1)c1ccc2ccccc2c1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-naphthalen-2-ylethanone?
The InChIKey is QPOKRKLKPQGGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13NOS2/c21-17(15-10-9-13-5-1-2-6-14(13)11-15)12-22-19-20-16-7-3-4-8-18(16)23-19/h1-11H,12H2.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-naphthalen-2-ylethanone?
2-(1,3-benzothiazol-2-ylsulfanyl)-1-naphthalen-2-ylethanone has a molecular weight of 335.45 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-naphthalen-2-ylethanone is sourced from PubChem (CID 779419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).