2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-phenylethanone;hydrobromide

C15H17BrN2OS — CID 10132736

IUPAC2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-phenylethanone;hydrobromide
SMILESBr.[H]/N=c1\sc2c(n1CC(=O)c1ccccc1)CCCC2
InChIInChI=1S/C15H16N2OS.BrH/c16-15-17(12-8-4-5-9-14(12)19-15)10-13(18)11-6-2-1-3-7-11;/h1-3,6-7,16H,4-5,8-10H2;1H/b16-15-;
InChIKeyAOAYXCCDWKFAPQ-YFKNTREVSA-N
MW353.28 g/mol
LogP3.37
Rot. Bonds3

About 2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-phenylethanone;hydrobromide

2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-phenylethanone;hydrobromide (PubChem CID 10132736) has the molecular formula C15H17BrN2OS and a molecular weight of 353.28 g/mol. Its IUPAC name is 2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-phenylethanone;hydrobromide.

Molecular Properties

Compound Name2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-phenylethanone;hydrobromide
PubChem CID10132736
Molecular FormulaC15H17BrN2OS
Molecular Weight353.28 g/mol
Exact Mass352.02
IUPAC Name2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-phenylethanone;hydrobromide
SMILESBr.[H]/N=c1\sc2c(n1CC(=O)c1ccccc1)CCCC2
InChIInChI=1S/C15H16N2OS.BrH/c16-15-17(12-8-4-5-9-14(12)19-15)10-13(18)11-6-2-1-3-7-11;/h1-3,6-7,16H,4-5,8-10H2;1H/b16-15-;
InChIKeyAOAYXCCDWKFAPQ-YFKNTREVSA-N
XLogP3.37
TPSA45.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.28
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-phenylethanone;hydrobromide?
The IUPAC name of 2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-phenylethanone;hydrobromide (CID 10132736) is 2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-phenylethanone;hydrobromide.
What is the SMILES notation for 2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-phenylethanone;hydrobromide?
The canonical SMILES for 2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-phenylethanone;hydrobromide is Br.[H]/N=c1\sc2c(n1CC(=O)c1ccccc1)CCCC2.
What is the InChIKey of 2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-phenylethanone;hydrobromide?
The InChIKey is AOAYXCCDWKFAPQ-YFKNTREVSA-N. The full InChI is InChI=1S/C15H16N2OS.BrH/c16-15-17(12-8-4-5-9-14(12)19-15)10-13(18)11-6-2-1-3-7-11;/h1-3,6-7,16H,4-5,8-10H2;1H/b16-15-;.
What are the key properties of 2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-phenylethanone;hydrobromide?
2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-phenylethanone;hydrobromide has a molecular weight of 353.28 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-phenylethanone;hydrobromide is sourced from PubChem (CID 10132736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).