1-(4-bromophenyl)-2-(2,6-diamino-1,3-benzothiazol-3-ium-3-yl)ethanone

C15H13BrN3OS+ — CID 18432199

IUPAC1-(4-bromophenyl)-2-(2,6-diamino-1,3-benzothiazol-3-ium-3-yl)ethanone
SMILESNc1ccc2c(c1)sc(N)[n+]2CC(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H12BrN3OS/c16-10-3-1-9(2-4-10)13(20)8-19-12-6-5-11(17)7-14(12)21-15(19)18/h1-7,18H,8,17H2/p+1
InChIKeyDHUHDONVKKDJKN-UHFFFAOYSA-O
MW363.26 g/mol
LogP3.00
Rot. Bonds3

About 1-(4-bromophenyl)-2-(2,6-diamino-1,3-benzothiazol-3-ium-3-yl)ethanone

1-(4-bromophenyl)-2-(2,6-diamino-1,3-benzothiazol-3-ium-3-yl)ethanone (PubChem CID 18432199) has the molecular formula C15H13BrN3OS+ and a molecular weight of 363.26 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-(2,6-diamino-1,3-benzothiazol-3-ium-3-yl)ethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-(2,6-diamino-1,3-benzothiazol-3-ium-3-yl)ethanone
PubChem CID18432199
Molecular FormulaC15H13BrN3OS+
Molecular Weight363.26 g/mol
Exact Mass362.00
IUPAC Name1-(4-bromophenyl)-2-(2,6-diamino-1,3-benzothiazol-3-ium-3-yl)ethanone
SMILESNc1ccc2c(c1)sc(N)[n+]2CC(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H12BrN3OS/c16-10-3-1-9(2-4-10)13(20)8-19-12-6-5-11(17)7-14(12)21-15(19)18/h1-7,18H,8,17H2/p+1
InChIKeyDHUHDONVKKDJKN-UHFFFAOYSA-O
XLogP3.00
TPSA72.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.26
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-(2,6-diamino-1,3-benzothiazol-3-ium-3-yl)ethanone?
The IUPAC name of 1-(4-bromophenyl)-2-(2,6-diamino-1,3-benzothiazol-3-ium-3-yl)ethanone (CID 18432199) is 1-(4-bromophenyl)-2-(2,6-diamino-1,3-benzothiazol-3-ium-3-yl)ethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-(2,6-diamino-1,3-benzothiazol-3-ium-3-yl)ethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-(2,6-diamino-1,3-benzothiazol-3-ium-3-yl)ethanone is Nc1ccc2c(c1)sc(N)[n+]2CC(=O)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-(2,6-diamino-1,3-benzothiazol-3-ium-3-yl)ethanone?
The InChIKey is DHUHDONVKKDJKN-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H12BrN3OS/c16-10-3-1-9(2-4-10)13(20)8-19-12-6-5-11(17)7-14(12)21-15(19)18/h1-7,18H,8,17H2/p+1.
What are the key properties of 1-(4-bromophenyl)-2-(2,6-diamino-1,3-benzothiazol-3-ium-3-yl)ethanone?
1-(4-bromophenyl)-2-(2,6-diamino-1,3-benzothiazol-3-ium-3-yl)ethanone has a molecular weight of 363.26 g/mol, XLogP of 3.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-(2,6-diamino-1,3-benzothiazol-3-ium-3-yl)ethanone is sourced from PubChem (CID 18432199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).