2-(naphthalen-1-ylmethyl)-1,3-benzothiazol-3-ium chloride

C18H14ClNS — CID 67789940

IUPAC2-(naphthalen-1-ylmethyl)-1,3-benzothiazol-3-ium chloride
SMILES[Cl-].c1ccc2c(Cc3[nH+]c4ccccc4s3)cccc2c1
InChIInChI=1S/C18H13NS.ClH/c1-2-9-15-13(6-1)7-5-8-14(15)12-18-19-16-10-3-4-11-17(16)20-18;/h1-11H,12H2;1H
InChIKeyQVSAVDWFXUKYHW-UHFFFAOYSA-N
MW311.84 g/mol
LogP1.46
Rot. Bonds2

About 2-(naphthalen-1-ylmethyl)-1,3-benzothiazol-3-ium chloride

2-(naphthalen-1-ylmethyl)-1,3-benzothiazol-3-ium chloride (PubChem CID 67789940) has the molecular formula C18H14ClNS and a molecular weight of 311.84 g/mol. Its IUPAC name is 2-(naphthalen-1-ylmethyl)-1,3-benzothiazol-3-ium chloride.

Molecular Properties

Compound Name2-(naphthalen-1-ylmethyl)-1,3-benzothiazol-3-ium chloride
PubChem CID67789940
Molecular FormulaC18H14ClNS
Molecular Weight311.84 g/mol
Exact Mass311.05
IUPAC Name2-(naphthalen-1-ylmethyl)-1,3-benzothiazol-3-ium chloride
SMILES[Cl-].c1ccc2c(Cc3[nH+]c4ccccc4s3)cccc2c1
InChIInChI=1S/C18H13NS.ClH/c1-2-9-15-13(6-1)7-5-8-14(15)12-18-19-16-10-3-4-11-17(16)20-18;/h1-11H,12H2;1H
InChIKeyQVSAVDWFXUKYHW-UHFFFAOYSA-N
XLogP1.46
TPSA14.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.84
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

CID 66760372
CID 66760372
CID 57419547
CID 57419547
2-(naphthalen-1-ylmethyl)thiophene
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1-benzylnaphthalene;N-methylmethanamine
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3-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine
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1-methyl-4-[[4-(naphthalen-1-ylmethyl)naphthalen-1-yl]methyl]naphthalene
CID 123365008
2-(naphthalen-1-ylmethyl)naphthalen-1-ol
CID 15617878
1-[(4-fluorophenyl)methyl]naphthalene
CID 11118033
N-methyl-1-naphthalen-1-ylmethanamine
CID 69403999
dimethyl(naphthalen-1-ylmethyl)sulfanium
CID 22005433
2-(naphthalen-1-ylmethyl)-5-tritio-4,5-dihydro-1H-imidazole
CID 87180547

Frequently Asked Questions

What is the IUPAC name of 2-(naphthalen-1-ylmethyl)-1,3-benzothiazol-3-ium chloride?
The IUPAC name of 2-(naphthalen-1-ylmethyl)-1,3-benzothiazol-3-ium chloride (CID 67789940) is 2-(naphthalen-1-ylmethyl)-1,3-benzothiazol-3-ium chloride.
What is the SMILES notation for 2-(naphthalen-1-ylmethyl)-1,3-benzothiazol-3-ium chloride?
The canonical SMILES for 2-(naphthalen-1-ylmethyl)-1,3-benzothiazol-3-ium chloride is [Cl-].c1ccc2c(Cc3[nH+]c4ccccc4s3)cccc2c1.
What is the InChIKey of 2-(naphthalen-1-ylmethyl)-1,3-benzothiazol-3-ium chloride?
The InChIKey is QVSAVDWFXUKYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NS.ClH/c1-2-9-15-13(6-1)7-5-8-14(15)12-18-19-16-10-3-4-11-17(16)20-18;/h1-11H,12H2;1H.
What are the key properties of 2-(naphthalen-1-ylmethyl)-1,3-benzothiazol-3-ium chloride?
2-(naphthalen-1-ylmethyl)-1,3-benzothiazol-3-ium chloride has a molecular weight of 311.84 g/mol, XLogP of 1.46, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(naphthalen-1-ylmethyl)-1,3-benzothiazol-3-ium chloride is sourced from PubChem (CID 67789940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).