methyl 3-[(5-anilino-2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoate

C18H16N2O4S — CID 3809599

IUPACmethyl 3-[(5-anilino-2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoate
SMILESCOC(=O)c1cccc(CN2C(=O)SC(Nc3ccccc3)C2=O)c1
InChIInChI=1S/C18H16N2O4S/c1-24-17(22)13-7-5-6-12(10-13)11-20-16(21)15(25-18(20)23)19-14-8-3-2-4-9-14/h2-10,15,19H,11H2,1H3
InChIKeyMYXAQSVSDHTKPH-UHFFFAOYSA-N
MW356.40 g/mol
LogP3.11
Rot. Bonds5

About methyl 3-[(5-anilino-2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoate

methyl 3-[(5-anilino-2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoate (PubChem CID 3809599) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is methyl 3-[(5-anilino-2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(5-anilino-2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoate
PubChem CID3809599
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC Namemethyl 3-[(5-anilino-2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoate
SMILESCOC(=O)c1cccc(CN2C(=O)SC(Nc3ccccc3)C2=O)c1
InChIInChI=1S/C18H16N2O4S/c1-24-17(22)13-7-5-6-12(10-13)11-20-16(21)15(25-18(20)23)19-14-8-3-2-4-9-14/h2-10,15,19H,11H2,1H3
InChIKeyMYXAQSVSDHTKPH-UHFFFAOYSA-N
XLogP3.11
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[(5-anilino-2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoate with MolForge

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Related Compounds

methyl 3-[[5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate
CID 3407956
2-[[3-[(3-methoxycarbonylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid
CID 4891450
4-[[(5R)-5-(4-methoxycarbonylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid
CID 7162225
N-[4-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-yl)amino]phenyl]acetamide
CID 4736011
4-[[(5S)-5-(4-methoxycarbonylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate
CID 7162222
methyl 4-[[5-(4-methoxyanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate
CID 6484317
methyl 2-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-yl)amino]benzoate
CID 4736005
3-benzyl-5-(3-fluoroanilino)-1,3-thiazolidine-2,4-dione
CID 4735989
(5S)-5-anilino-3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 7341549
3-[[(5S)-5-(naphthalen-1-ylamino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate
CID 6975260
4-[[(5S)-3-[(4-ethoxycarbonylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid
CID 7345760
3-benzyl-5-[3,5-bis(trifluoromethyl)anilino]-1,3-thiazolidine-2,4-dione
CID 4735985

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-anilino-2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoate?
The IUPAC name of methyl 3-[(5-anilino-2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoate (CID 3809599) is methyl 3-[(5-anilino-2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoate.
What is the SMILES notation for methyl 3-[(5-anilino-2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoate?
The canonical SMILES for methyl 3-[(5-anilino-2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoate is COC(=O)c1cccc(CN2C(=O)SC(Nc3ccccc3)C2=O)c1.
What is the InChIKey of methyl 3-[(5-anilino-2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoate?
The InChIKey is MYXAQSVSDHTKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S/c1-24-17(22)13-7-5-6-12(10-13)11-20-16(21)15(25-18(20)23)19-14-8-3-2-4-9-14/h2-10,15,19H,11H2,1H3.
What are the key properties of methyl 3-[(5-anilino-2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoate?
methyl 3-[(5-anilino-2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoate has a molecular weight of 356.40 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-anilino-2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoate is sourced from PubChem (CID 3809599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).