3-[(3-bromophenyl)methyl]-6-chloro-1,3-benzothiazol-3-ium

C14H10BrClNS+ — CID 779827

IUPAC3-[(3-bromophenyl)methyl]-6-chloro-1,3-benzothiazol-3-ium
SMILESClc1ccc2c(c1)sc[n+]2Cc1cccc(Br)c1
InChIInChI=1S/C14H10BrClNS/c15-11-3-1-2-10(6-11)8-17-9-18-14-7-12(16)4-5-13(14)17/h1-7,9H,8H2/q+1
InChIKeyASCYZPLKFCJAIE-UHFFFAOYSA-N
MW339.67 g/mol
LogP4.65
Rot. Bonds2

About 3-[(3-bromophenyl)methyl]-6-chloro-1,3-benzothiazol-3-ium

3-[(3-bromophenyl)methyl]-6-chloro-1,3-benzothiazol-3-ium (PubChem CID 779827) has the molecular formula C14H10BrClNS+ and a molecular weight of 339.67 g/mol. Its IUPAC name is 3-[(3-bromophenyl)methyl]-6-chloro-1,3-benzothiazol-3-ium.

Molecular Properties

Compound Name3-[(3-bromophenyl)methyl]-6-chloro-1,3-benzothiazol-3-ium
PubChem CID779827
Molecular FormulaC14H10BrClNS+
Molecular Weight339.67 g/mol
Exact Mass337.94
IUPAC Name3-[(3-bromophenyl)methyl]-6-chloro-1,3-benzothiazol-3-ium
SMILESClc1ccc2c(c1)sc[n+]2Cc1cccc(Br)c1
InChIInChI=1S/C14H10BrClNS/c15-11-3-1-2-10(6-11)8-17-9-18-14-7-12(16)4-5-13(14)17/h1-7,9H,8H2/q+1
InChIKeyASCYZPLKFCJAIE-UHFFFAOYSA-N
XLogP4.65
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.67
LogP ≤ 54.65
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 3-[(3-bromophenyl)methyl]-6-chloro-1,3-benzothiazol-3-ium?
The IUPAC name of 3-[(3-bromophenyl)methyl]-6-chloro-1,3-benzothiazol-3-ium (CID 779827) is 3-[(3-bromophenyl)methyl]-6-chloro-1,3-benzothiazol-3-ium.
What is the SMILES notation for 3-[(3-bromophenyl)methyl]-6-chloro-1,3-benzothiazol-3-ium?
The canonical SMILES for 3-[(3-bromophenyl)methyl]-6-chloro-1,3-benzothiazol-3-ium is Clc1ccc2c(c1)sc[n+]2Cc1cccc(Br)c1.
What is the InChIKey of 3-[(3-bromophenyl)methyl]-6-chloro-1,3-benzothiazol-3-ium?
The InChIKey is ASCYZPLKFCJAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClNS/c15-11-3-1-2-10(6-11)8-17-9-18-14-7-12(16)4-5-13(14)17/h1-7,9H,8H2/q+1.
What are the key properties of 3-[(3-bromophenyl)methyl]-6-chloro-1,3-benzothiazol-3-ium?
3-[(3-bromophenyl)methyl]-6-chloro-1,3-benzothiazol-3-ium has a molecular weight of 339.67 g/mol, XLogP of 4.65, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromophenyl)methyl]-6-chloro-1,3-benzothiazol-3-ium is sourced from PubChem (CID 779827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).