2-[2-(4-acetylphenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-yl]-N-(4-bromophenyl)acetamide

C22H22BrN3O3S — CID 4834906

IUPAC2-[2-(4-acetylphenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-yl]-N-(4-bromophenyl)acetamide
SMILESCCCN1C(=O)C(CC(=O)Nc2ccc(Br)cc2)S/C1=N\c1ccc(C(C)=O)cc1
InChIInChI=1S/C22H22BrN3O3S/c1-3-12-26-21(29)19(13-20(28)24-17-10-6-16(23)7-11-17)30-22(26)25-18-8-4-15(5-9-18)14(2)27/h4-11,19H,3,12-13H2,1-2H3,(H,24,28)/b25-22-
InChIKeyWDEKDCFTEONBKN-LVWGJNHUSA-N
MW488.41 g/mol
LogP5.02
Rot. Bonds7

About 2-[2-(4-acetylphenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-yl]-N-(4-bromophenyl)acetamide

2-[2-(4-acetylphenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-yl]-N-(4-bromophenyl)acetamide (PubChem CID 4834906) has the molecular formula C22H22BrN3O3S and a molecular weight of 488.41 g/mol. Its IUPAC name is 2-[2-(4-acetylphenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-yl]-N-(4-bromophenyl)acetamide.

Molecular Properties

Compound Name2-[2-(4-acetylphenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-yl]-N-(4-bromophenyl)acetamide
PubChem CID4834906
Molecular FormulaC22H22BrN3O3S
Molecular Weight488.41 g/mol
Exact Mass487.06
IUPAC Name2-[2-(4-acetylphenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-yl]-N-(4-bromophenyl)acetamide
SMILESCCCN1C(=O)C(CC(=O)Nc2ccc(Br)cc2)S/C1=N\c1ccc(C(C)=O)cc1
InChIInChI=1S/C22H22BrN3O3S/c1-3-12-26-21(29)19(13-20(28)24-17-10-6-16(23)7-11-17)30-22(26)25-18-8-4-15(5-9-18)14(2)27/h4-11,19H,3,12-13H2,1-2H3,(H,24,28)/b25-22-
InChIKeyWDEKDCFTEONBKN-LVWGJNHUSA-N
XLogP5.02
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.41
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-acetylphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]-N-(4-ethylphenyl)acetamide
CID 21368913
2-[(5R)-2-(4-methoxyphenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide
CID 8715945
N-(4-acetylphenyl)-2-(4-oxo-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-5-yl)acetamide
CID 42990608
N-(4-acetylphenyl)-2-[3-(3-methoxypropyl)-4-oxo-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-5-yl]acetamide
CID 42990786
N-naphthalen-2-yl-2-[(5S)-4-oxo-2-phenylimino-3-propyl-1,3-thiazolidin-5-yl]acetamide
CID 7974054
2-[2-(4-bromophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 4984913
4-[[2-[3-(2-hydroxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 17389021
N-(4-fluorophenyl)-2-[2-(3-methylphenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-yl]acetamide
CID 42990807
4-[[2-[3-(4-hydroxybutyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 3581859
N-(3-chlorophenyl)-2-(4-oxo-2-phenylimino-3-propyl-1,3-thiazolidin-5-yl)acetamide
CID 16555653
N-(4-methylphenyl)-2-[(5S)-2-(4-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
CID 8715863
N-(4-acetylphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-5-yl]acetamide
CID 42990782

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-acetylphenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-yl]-N-(4-bromophenyl)acetamide?
The IUPAC name of 2-[2-(4-acetylphenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-yl]-N-(4-bromophenyl)acetamide (CID 4834906) is 2-[2-(4-acetylphenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-yl]-N-(4-bromophenyl)acetamide.
What is the SMILES notation for 2-[2-(4-acetylphenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-yl]-N-(4-bromophenyl)acetamide?
The canonical SMILES for 2-[2-(4-acetylphenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-yl]-N-(4-bromophenyl)acetamide is CCCN1C(=O)C(CC(=O)Nc2ccc(Br)cc2)S/C1=N\c1ccc(C(C)=O)cc1.
What is the InChIKey of 2-[2-(4-acetylphenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-yl]-N-(4-bromophenyl)acetamide?
The InChIKey is WDEKDCFTEONBKN-LVWGJNHUSA-N. The full InChI is InChI=1S/C22H22BrN3O3S/c1-3-12-26-21(29)19(13-20(28)24-17-10-6-16(23)7-11-17)30-22(26)25-18-8-4-15(5-9-18)14(2)27/h4-11,19H,3,12-13H2,1-2H3,(H,24,28)/b25-22-.
What are the key properties of 2-[2-(4-acetylphenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-yl]-N-(4-bromophenyl)acetamide?
2-[2-(4-acetylphenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-yl]-N-(4-bromophenyl)acetamide has a molecular weight of 488.41 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-acetylphenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-yl]-N-(4-bromophenyl)acetamide is sourced from PubChem (CID 4834906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).