methyl 4-[[2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]-2-oxoacetyl]amino]benzoate

C20H21N3O6S — CID 44901589

IUPACmethyl 4-[[2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]-2-oxoacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(=O)Nc2cc(N3CCCS3(=O)=O)ccc2C)cc1
InChIInChI=1S/C20H21N3O6S/c1-13-4-9-16(23-10-3-11-30(23,27)28)12-17(13)22-19(25)18(24)21-15-7-5-14(6-8-15)20(26)29-2/h4-9,12H,3,10-11H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyKEVBGJWRYCQKEY-UHFFFAOYSA-N
MW431.47 g/mol
LogP1.90
Rot. Bonds4

About methyl 4-[[2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]-2-oxoacetyl]amino]benzoate

methyl 4-[[2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]-2-oxoacetyl]amino]benzoate (PubChem CID 44901589) has the molecular formula C20H21N3O6S and a molecular weight of 431.47 g/mol. Its IUPAC name is methyl 4-[[2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]-2-oxoacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]-2-oxoacetyl]amino]benzoate
PubChem CID44901589
Molecular FormulaC20H21N3O6S
Molecular Weight431.47 g/mol
Exact Mass431.12
IUPAC Namemethyl 4-[[2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]-2-oxoacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(=O)Nc2cc(N3CCCS3(=O)=O)ccc2C)cc1
InChIInChI=1S/C20H21N3O6S/c1-13-4-9-16(23-10-3-11-30(23,27)28)12-17(13)22-19(25)18(24)21-15-7-5-14(6-8-15)20(26)29-2/h4-9,12H,3,10-11H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyKEVBGJWRYCQKEY-UHFFFAOYSA-N
XLogP1.90
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[[2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]-2-oxoacetyl]amino]benzoate with MolForge

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Related Compounds

methyl N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]carbamate
CID 7638849
1-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]-3-(4-methylphenyl)urea
CID 30375019
N'-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]-N-(2-methoxy-5-methylphenyl)oxamide
CID 44901585
N'-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]-N-[3-(trifluoromethyl)phenyl]oxamide
CID 121054557
ethyl N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]carbamate
CID 7638850
N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]-4-ethoxybenzamide
CID 7483201
1-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]-3-(3-methylphenyl)urea
CID 30375013
N-(3-benzamido-4-methylphenyl)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzamide
CID 90130016
N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-hydroxyphenyl]-3-methoxy-4-methylbenzamide
CID 55815169
N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]-3-methyl-4-nitrobenzamide
CID 7483183
N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-4-methylbenzamide
CID 7627515
N-(5-acetyl-2-methylphenyl)-4-(1,1-dioxothiazinan-2-yl)benzamide
CID 110618406

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]-2-oxoacetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]-2-oxoacetyl]amino]benzoate (CID 44901589) is methyl 4-[[2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]-2-oxoacetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]-2-oxoacetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]-2-oxoacetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)C(=O)Nc2cc(N3CCCS3(=O)=O)ccc2C)cc1.
What is the InChIKey of methyl 4-[[2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]-2-oxoacetyl]amino]benzoate?
The InChIKey is KEVBGJWRYCQKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O6S/c1-13-4-9-16(23-10-3-11-30(23,27)28)12-17(13)22-19(25)18(24)21-15-7-5-14(6-8-15)20(26)29-2/h4-9,12H,3,10-11H2,1-2H3,(H,21,24)(H,22,25).
What are the key properties of methyl 4-[[2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]-2-oxoacetyl]amino]benzoate?
methyl 4-[[2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]-2-oxoacetyl]amino]benzoate has a molecular weight of 431.47 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]-2-oxoacetyl]amino]benzoate is sourced from PubChem (CID 44901589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).