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

C16H20BrN3O2S — CID 135704874

IUPAC2-[(5S)-2-(3-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-methylbutyl)acetamide
SMILESCC(C)CCNC(=O)C[C@@H]1S/C(=N\c2cccc(Br)c2)NC1=O
InChIInChI=1S/C16H20BrN3O2S/c1-10(2)6-7-18-14(21)9-13-15(22)20-16(23-13)19-12-5-3-4-11(17)8-12/h3-5,8,10,13H,6-7,9H2,1-2H3,(H,18,21)(H,19,20,22)/t13-/m0/s1
InChIKeyBJVUXJVFKXUGMJ-ZDUSSCGKSA-N
MW398.33 g/mol
LogP3.22
Rot. Bonds6

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

2-[(5S)-2-(3-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-methylbutyl)acetamide (PubChem CID 135704874) has the molecular formula C16H20BrN3O2S and a molecular weight of 398.33 g/mol. Its IUPAC name is 2-[(5S)-2-(3-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-methylbutyl)acetamide.

Molecular Properties

Compound Name2-[(5S)-2-(3-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-methylbutyl)acetamide
PubChem CID135704874
Molecular FormulaC16H20BrN3O2S
Molecular Weight398.33 g/mol
Exact Mass397.05
IUPAC Name2-[(5S)-2-(3-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-methylbutyl)acetamide
SMILESCC(C)CCNC(=O)C[C@@H]1S/C(=N\c2cccc(Br)c2)NC1=O
InChIInChI=1S/C16H20BrN3O2S/c1-10(2)6-7-18-14(21)9-13-15(22)20-16(23-13)19-12-5-3-4-11(17)8-12/h3-5,8,10,13H,6-7,9H2,1-2H3,(H,18,21)(H,19,20,22)/t13-/m0/s1
InChIKeyBJVUXJVFKXUGMJ-ZDUSSCGKSA-N
XLogP3.22
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.33
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(5R)-2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-methylbutyl)acetamide
CID 135704799
2-[(5S)-2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-methylbutyl)acetamide
CID 135618463
N-(4-bromophenyl)-2-[2-(3-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135468917
N-(4-bromophenyl)-2-[(5R)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]acetamide
CID 135915552
2-[(5S)-2-(3-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide
CID 135858256
N-(3-methylphenyl)-2-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 171982363
2-[(5R)-2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 135833982
2-[(5R)-2-(3-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135843620
N-(2,3-dimethylphenyl)-2-[(5R)-2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 136704992
2-[2-(3-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 135464066
2-[(5R)-2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 135691620
N-(4-bromophenyl)-2-[(5R)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135689420

Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-2-(3-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-methylbutyl)acetamide?
The IUPAC name of 2-[(5S)-2-(3-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-methylbutyl)acetamide (CID 135704874) is 2-[(5S)-2-(3-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-methylbutyl)acetamide.
What is the SMILES notation for 2-[(5S)-2-(3-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-methylbutyl)acetamide?
The canonical SMILES for 2-[(5S)-2-(3-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-methylbutyl)acetamide is CC(C)CCNC(=O)C[C@@H]1S/C(=N\c2cccc(Br)c2)NC1=O.
What is the InChIKey of 2-[(5S)-2-(3-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-methylbutyl)acetamide?
The InChIKey is BJVUXJVFKXUGMJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20BrN3O2S/c1-10(2)6-7-18-14(21)9-13-15(22)20-16(23-13)19-12-5-3-4-11(17)8-12/h3-5,8,10,13H,6-7,9H2,1-2H3,(H,18,21)(H,19,20,22)/t13-/m0/s1.
What are the key properties of 2-[(5S)-2-(3-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-methylbutyl)acetamide?
2-[(5S)-2-(3-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-methylbutyl)acetamide has a molecular weight of 398.33 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S)-2-(3-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-methylbutyl)acetamide is sourced from PubChem (CID 135704874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).