1-(4-ethylphenyl)-2-(2-imino-1,3-thiazolidin-3-yl)ethanone;hydrobromide

C13H17BrN2OS — CID 15944810

IUPAC1-(4-ethylphenyl)-2-(2-imino-1,3-thiazolidin-3-yl)ethanone;hydrobromide
SMILESBr.[H]/N=C1\SCCN1CC(=O)c1ccc(CC)cc1
InChIInChI=1S/C13H16N2OS.BrH/c1-2-10-3-5-11(6-4-10)12(16)9-15-7-8-17-13(15)14;/h3-6,14H,2,7-9H2,1H3;1H/b14-13-;
InChIKeyBFWULPZAUJHWNE-HPWRNOGASA-N
MW329.26 g/mol
LogP2.99
Rot. Bonds4

About 1-(4-ethylphenyl)-2-(2-imino-1,3-thiazolidin-3-yl)ethanone;hydrobromide

1-(4-ethylphenyl)-2-(2-imino-1,3-thiazolidin-3-yl)ethanone;hydrobromide (PubChem CID 15944810) has the molecular formula C13H17BrN2OS and a molecular weight of 329.26 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-2-(2-imino-1,3-thiazolidin-3-yl)ethanone;hydrobromide.

Molecular Properties

Compound Name1-(4-ethylphenyl)-2-(2-imino-1,3-thiazolidin-3-yl)ethanone;hydrobromide
PubChem CID15944810
Molecular FormulaC13H17BrN2OS
Molecular Weight329.26 g/mol
Exact Mass328.02
IUPAC Name1-(4-ethylphenyl)-2-(2-imino-1,3-thiazolidin-3-yl)ethanone;hydrobromide
SMILESBr.[H]/N=C1\SCCN1CC(=O)c1ccc(CC)cc1
InChIInChI=1S/C13H16N2OS.BrH/c1-2-10-3-5-11(6-4-10)12(16)9-15-7-8-17-13(15)14;/h3-6,14H,2,7-9H2,1H3;1H/b14-13-;
InChIKeyBFWULPZAUJHWNE-HPWRNOGASA-N
XLogP2.99
TPSA44.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.26
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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CID 4817
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CID 10132736
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CID 16236318
CID 16236318
CID 3787830
CID 3787830
CID 12005521
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CID 12006283
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CID 137629477
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CID 81157
CID 81157

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-2-(2-imino-1,3-thiazolidin-3-yl)ethanone;hydrobromide?
The IUPAC name of 1-(4-ethylphenyl)-2-(2-imino-1,3-thiazolidin-3-yl)ethanone;hydrobromide (CID 15944810) is 1-(4-ethylphenyl)-2-(2-imino-1,3-thiazolidin-3-yl)ethanone;hydrobromide.
What is the SMILES notation for 1-(4-ethylphenyl)-2-(2-imino-1,3-thiazolidin-3-yl)ethanone;hydrobromide?
The canonical SMILES for 1-(4-ethylphenyl)-2-(2-imino-1,3-thiazolidin-3-yl)ethanone;hydrobromide is Br.[H]/N=C1\SCCN1CC(=O)c1ccc(CC)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-2-(2-imino-1,3-thiazolidin-3-yl)ethanone;hydrobromide?
The InChIKey is BFWULPZAUJHWNE-HPWRNOGASA-N. The full InChI is InChI=1S/C13H16N2OS.BrH/c1-2-10-3-5-11(6-4-10)12(16)9-15-7-8-17-13(15)14;/h3-6,14H,2,7-9H2,1H3;1H/b14-13-;.
What are the key properties of 1-(4-ethylphenyl)-2-(2-imino-1,3-thiazolidin-3-yl)ethanone;hydrobromide?
1-(4-ethylphenyl)-2-(2-imino-1,3-thiazolidin-3-yl)ethanone;hydrobromide has a molecular weight of 329.26 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-2-(2-imino-1,3-thiazolidin-3-yl)ethanone;hydrobromide is sourced from PubChem (CID 15944810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).