6-chloro-3-(naphthalen-2-ylmethyl)-1,3-benzothiazol-3-ium bromide

C18H13BrClNS — CID 13154589

IUPAC6-chloro-3-(naphthalen-2-ylmethyl)-1,3-benzothiazol-3-ium bromide
SMILESClc1ccc2c(c1)sc[n+]2Cc1ccc2ccccc2c1.[Br-]
InChIInChI=1S/C18H13ClNS.BrH/c19-16-7-8-17-18(10-16)21-12-20(17)11-13-5-6-14-3-1-2-4-15(14)9-13;/h1-10,12H,11H2;1H/q+1;/p-1
InChIKeyJVXIFRFWKGJDGG-UHFFFAOYSA-M
MW390.73 g/mol
LogP2.05
Rot. Bonds2

About 6-chloro-3-(naphthalen-2-ylmethyl)-1,3-benzothiazol-3-ium bromide

6-chloro-3-(naphthalen-2-ylmethyl)-1,3-benzothiazol-3-ium bromide (PubChem CID 13154589) has the molecular formula C18H13BrClNS and a molecular weight of 390.73 g/mol. Its IUPAC name is 6-chloro-3-(naphthalen-2-ylmethyl)-1,3-benzothiazol-3-ium bromide.

Molecular Properties

Compound Name6-chloro-3-(naphthalen-2-ylmethyl)-1,3-benzothiazol-3-ium bromide
PubChem CID13154589
Molecular FormulaC18H13BrClNS
Molecular Weight390.73 g/mol
Exact Mass388.96
IUPAC Name6-chloro-3-(naphthalen-2-ylmethyl)-1,3-benzothiazol-3-ium bromide
SMILESClc1ccc2c(c1)sc[n+]2Cc1ccc2ccccc2c1.[Br-]
InChIInChI=1S/C18H13ClNS.BrH/c19-16-7-8-17-18(10-16)21-12-20(17)11-13-5-6-14-3-1-2-4-15(14)9-13;/h1-10,12H,11H2;1H/q+1;/p-1
InChIKeyJVXIFRFWKGJDGG-UHFFFAOYSA-M
XLogP2.05
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.73
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(naphthalen-2-ylmethyl)-1,3-benzothiazol-3-ium bromide?
The IUPAC name of 6-chloro-3-(naphthalen-2-ylmethyl)-1,3-benzothiazol-3-ium bromide (CID 13154589) is 6-chloro-3-(naphthalen-2-ylmethyl)-1,3-benzothiazol-3-ium bromide.
What is the SMILES notation for 6-chloro-3-(naphthalen-2-ylmethyl)-1,3-benzothiazol-3-ium bromide?
The canonical SMILES for 6-chloro-3-(naphthalen-2-ylmethyl)-1,3-benzothiazol-3-ium bromide is Clc1ccc2c(c1)sc[n+]2Cc1ccc2ccccc2c1.[Br-].
What is the InChIKey of 6-chloro-3-(naphthalen-2-ylmethyl)-1,3-benzothiazol-3-ium bromide?
The InChIKey is JVXIFRFWKGJDGG-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H13ClNS.BrH/c19-16-7-8-17-18(10-16)21-12-20(17)11-13-5-6-14-3-1-2-4-15(14)9-13;/h1-10,12H,11H2;1H/q+1;/p-1.
What are the key properties of 6-chloro-3-(naphthalen-2-ylmethyl)-1,3-benzothiazol-3-ium bromide?
6-chloro-3-(naphthalen-2-ylmethyl)-1,3-benzothiazol-3-ium bromide has a molecular weight of 390.73 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(naphthalen-2-ylmethyl)-1,3-benzothiazol-3-ium bromide is sourced from PubChem (CID 13154589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).