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

C19H18N2O4S — CID 3407956

IUPACmethyl 3-[[5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2C(=O)SC(Nc3ccc(C)cc3)C2=O)c1
InChIInChI=1S/C19H18N2O4S/c1-12-6-8-15(9-7-12)20-16-17(22)21(19(24)26-16)11-13-4-3-5-14(10-13)18(23)25-2/h3-10,16,20H,11H2,1-2H3
InChIKeyHZZQSJQJZIQACN-UHFFFAOYSA-N
MW370.43 g/mol
LogP3.42
Rot. Bonds5

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

methyl 3-[[5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate (PubChem CID 3407956) has the molecular formula C19H18N2O4S and a molecular weight of 370.43 g/mol. Its IUPAC name is methyl 3-[[5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate
PubChem CID3407956
Molecular FormulaC19H18N2O4S
Molecular Weight370.43 g/mol
Exact Mass370.10
IUPAC Namemethyl 3-[[5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2C(=O)SC(Nc3ccc(C)cc3)C2=O)c1
InChIInChI=1S/C19H18N2O4S/c1-12-6-8-15(9-7-12)20-16-17(22)21(19(24)26-16)11-13-4-3-5-14(10-13)18(23)25-2/h3-10,16,20H,11H2,1-2H3
InChIKeyHZZQSJQJZIQACN-UHFFFAOYSA-N
XLogP3.42
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(5-anilino-2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoate
CID 3809599
2-[[3-[(3-methoxycarbonylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid
CID 4891450
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
N-[4-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-yl)amino]phenyl]acetamide
CID 4736011
4-[[(5S)-3-[(4-ethoxycarbonylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid
CID 7345760
2-[(5R)-5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2049927
methyl 3-[(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate
CID 23411196
methyl 2-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-yl)amino]benzoate
CID 4736005
5-(4-methylanilino)-3-[2-(3-methylanilino)ethyl]-1,3-thiazolidine-2,4-dione
CID 16643925
3-[[(5S)-5-(naphthalen-1-ylamino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate
CID 6975260
2-[(5S)-5-(3-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 2049934

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate (CID 3407956) is methyl 3-[[5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate is COC(=O)c1cccc(CN2C(=O)SC(Nc3ccc(C)cc3)C2=O)c1.
What is the InChIKey of methyl 3-[[5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate?
The InChIKey is HZZQSJQJZIQACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4S/c1-12-6-8-15(9-7-12)20-16-17(22)21(19(24)26-16)11-13-4-3-5-14(10-13)18(23)25-2/h3-10,16,20H,11H2,1-2H3.
What are the key properties of methyl 3-[[5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate?
methyl 3-[[5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate has a molecular weight of 370.43 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate is sourced from PubChem (CID 3407956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).