methyl 4-[[2-[(5S)-2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoate

C21H18N2O6S — CID 41473900

IUPACmethyl 4-[[2-[(5S)-2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C[C@@H]2SC(=O)N(CC(=O)c3ccccc3)C2=O)cc1
InChIInChI=1S/C21H18N2O6S/c1-29-20(27)14-7-9-15(10-8-14)22-18(25)11-17-19(26)23(21(28)30-17)12-16(24)13-5-3-2-4-6-13/h2-10,17H,11-12H2,1H3,(H,22,25)/t17-/m0/s1
InChIKeyMFLINDRBUYWBND-KRWDZBQOSA-N
MW426.45 g/mol
LogP2.75
Rot. Bonds7

About methyl 4-[[2-[(5S)-2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoate

methyl 4-[[2-[(5S)-2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoate (PubChem CID 41473900) has the molecular formula C21H18N2O6S and a molecular weight of 426.45 g/mol. Its IUPAC name is methyl 4-[[2-[(5S)-2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(5S)-2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
PubChem CID41473900
Molecular FormulaC21H18N2O6S
Molecular Weight426.45 g/mol
Exact Mass426.09
IUPAC Namemethyl 4-[[2-[(5S)-2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C[C@@H]2SC(=O)N(CC(=O)c3ccccc3)C2=O)cc1
InChIInChI=1S/C21H18N2O6S/c1-29-20(27)14-7-9-15(10-8-14)22-18(25)11-17-19(26)23(21(28)30-17)12-16(24)13-5-3-2-4-6-13/h2-10,17H,11-12H2,1H3,(H,22,25)/t17-/m0/s1
InChIKeyMFLINDRBUYWBND-KRWDZBQOSA-N
XLogP2.75
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[[2-[(5S)-2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

2-[(5S)-2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide
CID 7358070
2-[(5R)-2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-yl]-N-(4-nitrophenyl)acetamide
CID 7358041
2-[(5S)-2,4-dioxo-5-phenacyl-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 2146125
2-[(5R)-2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-yl]-N-(2-methylphenyl)acetamide
CID 7358056
2-[5-(2-anilino-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 23762747
ethyl 4-[[2-[5-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
CID 18807677
2-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-yl)-N-(4-methyl-2-nitrophenyl)acetamide
CID 18847890
methyl 4-[[2-[(5S)-3-benzyl-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
CID 41245361
methyl 4-[[2-(3-oxo-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-yl)acetyl]amino]benzoate
CID 53264941
N-(4-hydroxyphenyl)-2-[3-(2-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetamide
CID 43863889
ethyl 4-[[5-(2-anilino-2-oxoethyl)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 3409650
ethyl 4-[[(5R)-5-(2-anilino-2-oxoethyl)-3-benzyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 41242631

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(5S)-2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[(5S)-2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoate (CID 41473900) is methyl 4-[[2-[(5S)-2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[(5S)-2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[(5S)-2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)C[C@@H]2SC(=O)N(CC(=O)c3ccccc3)C2=O)cc1.
What is the InChIKey of methyl 4-[[2-[(5S)-2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoate?
The InChIKey is MFLINDRBUYWBND-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H18N2O6S/c1-29-20(27)14-7-9-15(10-8-14)22-18(25)11-17-19(26)23(21(28)30-17)12-16(24)13-5-3-2-4-6-13/h2-10,17H,11-12H2,1H3,(H,22,25)/t17-/m0/s1.
What are the key properties of methyl 4-[[2-[(5S)-2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoate?
methyl 4-[[2-[(5S)-2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoate has a molecular weight of 426.45 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(5S)-2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoate is sourced from PubChem (CID 41473900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).