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

C19H18N2O5S — CID 6484317

IUPACmethyl 4-[[5-(4-methoxyanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C(=O)SC(Nc3ccc(OC)cc3)C2=O)cc1
InChIInChI=1S/C19H18N2O5S/c1-25-15-9-7-14(8-10-15)20-16-17(22)21(19(24)27-16)11-12-3-5-13(6-4-12)18(23)26-2/h3-10,16,20H,11H2,1-2H3
InChIKeyQJCRMVNVCRSEEW-UHFFFAOYSA-N
MW386.43 g/mol
LogP3.12
Rot. Bonds6

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

methyl 4-[[5-(4-methoxyanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate (PubChem CID 6484317) has the molecular formula C19H18N2O5S and a molecular weight of 386.43 g/mol. Its IUPAC name is methyl 4-[[5-(4-methoxyanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-(4-methoxyanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate
PubChem CID6484317
Molecular FormulaC19H18N2O5S
Molecular Weight386.43 g/mol
Exact Mass386.09
IUPAC Namemethyl 4-[[5-(4-methoxyanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C(=O)SC(Nc3ccc(OC)cc3)C2=O)cc1
InChIInChI=1S/C19H18N2O5S/c1-25-15-9-7-14(8-10-15)20-16-17(22)21(19(24)27-16)11-12-3-5-13(6-4-12)18(23)26-2/h3-10,16,20H,11H2,1-2H3
InChIKeyQJCRMVNVCRSEEW-UHFFFAOYSA-N
XLogP3.12
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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

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Related Compounds

4-[[(5R)-5-(4-methoxycarbonylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid
CID 7162225
4-[[(5S)-5-(4-methoxycarbonylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate
CID 7162222
4-[[(5S)-3-[(4-ethoxycarbonylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid
CID 7345760
ethyl 4-[[(5R)-3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate
CID 51566662
methyl 3-[[5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate
CID 3407956
methyl 3-[(5-anilino-2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoate
CID 3809599
(5R)-3-(2-bromoethyl)-5-(4-methoxyanilino)-1,3-thiazolidine-2,4-dione
CID 42416035
N-[4-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-yl)amino]phenyl]acetamide
CID 4736011
methyl 2-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-yl)amino]benzoate
CID 4736005
methyl 4-[[2-(4-methoxyphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 4232702
5-anilino-3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 4728939
(5S)-5-anilino-3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 7341549

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-(4-methoxyanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[5-(4-methoxyanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate (CID 6484317) is methyl 4-[[5-(4-methoxyanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[5-(4-methoxyanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[5-(4-methoxyanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate is COC(=O)c1ccc(CN2C(=O)SC(Nc3ccc(OC)cc3)C2=O)cc1.
What is the InChIKey of methyl 4-[[5-(4-methoxyanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate?
The InChIKey is QJCRMVNVCRSEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5S/c1-25-15-9-7-14(8-10-15)20-16-17(22)21(19(24)27-16)11-12-3-5-13(6-4-12)18(23)26-2/h3-10,16,20H,11H2,1-2H3.
What are the key properties of methyl 4-[[5-(4-methoxyanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate?
methyl 4-[[5-(4-methoxyanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate has a molecular weight of 386.43 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-(4-methoxyanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate is sourced from PubChem (CID 6484317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).