butyl 2-[[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoacetyl]amino]benzoate

C18H21N3O6S — CID 108514698

IUPACbutyl 2-[[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoacetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccccc1NC(=O)C(=O)NCCN1C(=O)CSC1=O
InChIInChI=1S/C18H21N3O6S/c1-2-3-10-27-17(25)12-6-4-5-7-13(12)20-16(24)15(23)19-8-9-21-14(22)11-28-18(21)26/h4-7H,2-3,8-11H2,1H3,(H,19,23)(H,20,24)
InChIKeyNABCXRPJEQKHFV-UHFFFAOYSA-N
MW407.45 g/mol
LogP1.39
Rot. Bonds8

About butyl 2-[[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoacetyl]amino]benzoate

butyl 2-[[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoacetyl]amino]benzoate (PubChem CID 108514698) has the molecular formula C18H21N3O6S and a molecular weight of 407.45 g/mol. Its IUPAC name is butyl 2-[[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoacetyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 2-[[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoacetyl]amino]benzoate
PubChem CID108514698
Molecular FormulaC18H21N3O6S
Molecular Weight407.45 g/mol
Exact Mass407.12
IUPAC Namebutyl 2-[[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoacetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccccc1NC(=O)C(=O)NCCN1C(=O)CSC1=O
InChIInChI=1S/C18H21N3O6S/c1-2-3-10-27-17(25)12-6-4-5-7-13(12)20-16(24)15(23)19-8-9-21-14(22)11-28-18(21)26/h4-7H,2-3,8-11H2,1H3,(H,19,23)(H,20,24)
InChIKeyNABCXRPJEQKHFV-UHFFFAOYSA-N
XLogP1.39
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-N'-(2-propan-2-ylphenyl)oxamide
CID 108500644
N'-(2,5-dimethoxyphenyl)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]oxamide
CID 108512004
N'-(2-chloro-3-pyridinyl)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]oxamide
CID 108520506
butyl 2-[[2-oxo-2-(pyrimidin-2-ylamino)acetyl]amino]benzoate
CID 108514572
N'-[4-(diethylamino)phenyl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]oxamide
CID 108530630
butyl 2-[[2-[4-(dimethylamino)anilino]-2-oxoacetyl]amino]benzoate
CID 108514620
N'-(4-chloro-2-methylphenyl)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]oxamide
CID 108524156
N'-(2,6-difluorophenyl)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]oxamide
CID 108522144
butyl 2-[[2-(2,5-dichloroanilino)-2-oxoacetyl]amino]benzoate
CID 108500944
butyl 2-[[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)acetyl]amino]benzoate
CID 108514607
butyl 2-[[2-(2-amino-5-methylanilino)-2-oxoacetyl]amino]benzoate
CID 108514704
butyl 2-[[2-[(2-chloro-3-pyridinyl)amino]-2-oxoacetyl]amino]benzoate
CID 108514570

Frequently Asked Questions

What is the IUPAC name of butyl 2-[[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoacetyl]amino]benzoate?
The IUPAC name of butyl 2-[[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoacetyl]amino]benzoate (CID 108514698) is butyl 2-[[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoacetyl]amino]benzoate.
What is the SMILES notation for butyl 2-[[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoacetyl]amino]benzoate?
The canonical SMILES for butyl 2-[[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoacetyl]amino]benzoate is CCCCOC(=O)c1ccccc1NC(=O)C(=O)NCCN1C(=O)CSC1=O.
What is the InChIKey of butyl 2-[[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoacetyl]amino]benzoate?
The InChIKey is NABCXRPJEQKHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O6S/c1-2-3-10-27-17(25)12-6-4-5-7-13(12)20-16(24)15(23)19-8-9-21-14(22)11-28-18(21)26/h4-7H,2-3,8-11H2,1H3,(H,19,23)(H,20,24).
What are the key properties of butyl 2-[[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoacetyl]amino]benzoate?
butyl 2-[[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoacetyl]amino]benzoate has a molecular weight of 407.45 g/mol, XLogP of 1.39, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoacetyl]amino]benzoate is sourced from PubChem (CID 108514698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).