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

C21H21BrN2OS — CID 45262374

IUPAC2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-(4-phenylphenyl)ethanone;hydrobromide
SMILESBr.[H]/N=c1\sc2c(n1CC(=O)c1ccc(-c3ccccc3)cc1)CCCC2
InChIInChI=1S/C21H20N2OS.BrH/c22-21-23(18-8-4-5-9-20(18)25-21)14-19(24)17-12-10-16(11-13-17)15-6-2-1-3-7-15;/h1-3,6-7,10-13,22H,4-5,8-9,14H2;1H/b22-21-;
InChIKeyGESONADEPAPQDG-SVXKRPBISA-N
MW429.38 g/mol
LogP5.04
Rot. Bonds4

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

2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-(4-phenylphenyl)ethanone;hydrobromide (PubChem CID 45262374) has the molecular formula C21H21BrN2OS and a molecular weight of 429.38 g/mol. Its IUPAC name is 2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-(4-phenylphenyl)ethanone;hydrobromide.

Molecular Properties

Compound Name2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-(4-phenylphenyl)ethanone;hydrobromide
PubChem CID45262374
Molecular FormulaC21H21BrN2OS
Molecular Weight429.38 g/mol
Exact Mass428.06
IUPAC Name2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-(4-phenylphenyl)ethanone;hydrobromide
SMILESBr.[H]/N=c1\sc2c(n1CC(=O)c1ccc(-c3ccccc3)cc1)CCCC2
InChIInChI=1S/C21H20N2OS.BrH/c22-21-23(18-8-4-5-9-20(18)25-21)14-19(24)17-12-10-16(11-13-17)15-6-2-1-3-7-15;/h1-3,6-7,10-13,22H,4-5,8-9,14H2;1H/b22-21-;
InChIKeyGESONADEPAPQDG-SVXKRPBISA-N
XLogP5.04
TPSA45.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.38
LogP ≤ 55.04
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-(4-phenylphenyl)ethanone;hydrobromide?
The IUPAC name of 2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-(4-phenylphenyl)ethanone;hydrobromide (CID 45262374) is 2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-(4-phenylphenyl)ethanone;hydrobromide.
What is the SMILES notation for 2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-(4-phenylphenyl)ethanone;hydrobromide?
The canonical SMILES for 2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-(4-phenylphenyl)ethanone;hydrobromide is Br.[H]/N=c1\sc2c(n1CC(=O)c1ccc(-c3ccccc3)cc1)CCCC2.
What is the InChIKey of 2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-(4-phenylphenyl)ethanone;hydrobromide?
The InChIKey is GESONADEPAPQDG-SVXKRPBISA-N. The full InChI is InChI=1S/C21H20N2OS.BrH/c22-21-23(18-8-4-5-9-20(18)25-21)14-19(24)17-12-10-16(11-13-17)15-6-2-1-3-7-15;/h1-3,6-7,10-13,22H,4-5,8-9,14H2;1H/b22-21-;.
What are the key properties of 2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-(4-phenylphenyl)ethanone;hydrobromide?
2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-(4-phenylphenyl)ethanone;hydrobromide has a molecular weight of 429.38 g/mol, XLogP of 5.04, 4 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-(4-phenylphenyl)ethanone;hydrobromide is sourced from PubChem (CID 45262374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).