methyl 2-[[2-(3-butyl-2-butylimino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]benzoate

C21H29N3O4S — CID 4222776

IUPACmethyl 2-[[2-(3-butyl-2-butylimino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]benzoate
SMILESCCCC/N=C1\SC(CC(=O)Nc2ccccc2C(=O)OC)C(=O)N1CCCC
InChIInChI=1S/C21H29N3O4S/c1-4-6-12-22-21-24(13-7-5-2)19(26)17(29-21)14-18(25)23-16-11-9-8-10-15(16)20(27)28-3/h8-11,17H,4-7,12-14H2,1-3H3,(H,23,25)/b22-21-
InChIKeyOMFVYOAOSUEIQM-DQRAZIAOSA-N
MW419.55 g/mol
LogP3.70
Rot. Bonds10

About methyl 2-[[2-(3-butyl-2-butylimino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]benzoate

methyl 2-[[2-(3-butyl-2-butylimino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]benzoate (PubChem CID 4222776) has the molecular formula C21H29N3O4S and a molecular weight of 419.55 g/mol. Its IUPAC name is methyl 2-[[2-(3-butyl-2-butylimino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(3-butyl-2-butylimino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]benzoate
PubChem CID4222776
Molecular FormulaC21H29N3O4S
Molecular Weight419.55 g/mol
Exact Mass419.19
IUPAC Namemethyl 2-[[2-(3-butyl-2-butylimino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]benzoate
SMILESCCCC/N=C1\SC(CC(=O)Nc2ccccc2C(=O)OC)C(=O)N1CCCC
InChIInChI=1S/C21H29N3O4S/c1-4-6-12-22-21-24(13-7-5-2)19(26)17(29-21)14-18(25)23-16-11-9-8-10-15(16)20(27)28-3/h8-11,17H,4-7,12-14H2,1-3H3,(H,23,25)/b22-21-
InChIKeyOMFVYOAOSUEIQM-DQRAZIAOSA-N
XLogP3.70
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[[2-(3-butyl-2-butylimino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

2-(3-butyl-2-butylimino-4-oxo-1,3-thiazolidin-5-yl)-N-(3-methylphenyl)acetamide
CID 5101442
2-[3-butyl-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methoxyphenyl)acetamide
CID 42990670
methyl 2-[[2-[2-(4-ethoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
CID 2936755
2-[(5R)-3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methoxyphenyl)acetamide
CID 7318576
2-[(5S)-3-butyl-2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-fluorophenyl)acetamide
CID 7973963
2-[(5R)-3-butyl-2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-fluorophenyl)acetamide
CID 7973966
2-[(5R)-3-(3-methoxypropyl)-2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methylphenyl)acetamide
CID 8716074
N-(2-chlorophenyl)-2-(3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-yl)acetamide
CID 3147896
2-[(5R)-2-(2,6-dimethylphenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-yl]-N-(2-methylphenyl)acetamide
CID 8716009
2-[2-(3,5-dimethylphenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-yl]-N-(2-methoxyphenyl)acetamide
CID 42990949
2-[(5S)-2-(2,6-dimethylphenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-yl]-N-(2-methoxyphenyl)acetamide
CID 8715996
methyl 2-[[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]benzoate
CID 2242136

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3-butyl-2-butylimino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-(3-butyl-2-butylimino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]benzoate (CID 4222776) is methyl 2-[[2-(3-butyl-2-butylimino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-(3-butyl-2-butylimino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-(3-butyl-2-butylimino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]benzoate is CCCC/N=C1\SC(CC(=O)Nc2ccccc2C(=O)OC)C(=O)N1CCCC.
What is the InChIKey of methyl 2-[[2-(3-butyl-2-butylimino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]benzoate?
The InChIKey is OMFVYOAOSUEIQM-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H29N3O4S/c1-4-6-12-22-21-24(13-7-5-2)19(26)17(29-21)14-18(25)23-16-11-9-8-10-15(16)20(27)28-3/h8-11,17H,4-7,12-14H2,1-3H3,(H,23,25)/b22-21-.
What are the key properties of methyl 2-[[2-(3-butyl-2-butylimino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]benzoate?
methyl 2-[[2-(3-butyl-2-butylimino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]benzoate has a molecular weight of 419.55 g/mol, XLogP of 3.70, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(3-butyl-2-butylimino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]benzoate is sourced from PubChem (CID 4222776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).