methyl 3-amino-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylbenzoate

C12H16N2O4S — CID 69357714

IUPACmethyl 3-amino-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylbenzoate
SMILESCOC(=O)c1cc(N)c(C)c(N2CCCS2(=O)=O)c1
InChIInChI=1S/C12H16N2O4S/c1-8-10(13)6-9(12(15)18-2)7-11(8)14-4-3-5-19(14,16)17/h6-7H,3-5,13H2,1-2H3
InChIKeySISYNTLWSBSFJN-UHFFFAOYSA-N
MW284.34 g/mol
LogP0.90
Rot. Bonds2

About methyl 3-amino-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylbenzoate

methyl 3-amino-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylbenzoate (PubChem CID 69357714) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is methyl 3-amino-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-amino-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylbenzoate
PubChem CID69357714
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Namemethyl 3-amino-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylbenzoate
SMILESCOC(=O)c1cc(N)c(C)c(N2CCCS2(=O)=O)c1
InChIInChI=1S/C12H16N2O4S/c1-8-10(13)6-9(12(15)18-2)7-11(8)14-4-3-5-19(14,16)17/h6-7H,3-5,13H2,1-2H3
InChIKeySISYNTLWSBSFJN-UHFFFAOYSA-N
XLogP0.90
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(diethylamino)-5-(1,1-dioxothiazinan-2-yl)-4-methylbenzoate
CID 69358069
methyl 1-acetyl-4-(1,1-dioxothiazinan-2-yl)-2,3-dihydroindole-6-carboxylate
CID 69358968
2-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methoxyaniline
CID 63258635
methyl 4-amino-3-(1,1-dioxo-1,4-thiazinan-4-yl)benzoate
CID 82784985
4-bromo-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylaniline
CID 104815331
methyl 3-amino-5-methoxy-4-methylbenzoate
CID 14760985
4-chloro-3-(1,1-dioxothiazinan-2-yl)-N-methoxybenzamide
CID 110618019
methyl 3-cyclopent-3-en-1-yl-5-(1,1-dioxothiazinan-2-yl)benzoate
CID 69358817
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylaniline
CID 16642516
methyl 2-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-(2-oxo-1,3-oxazolidin-3-yl)benzoate
CID 58484747
methyl 3-amino-5-cyano-4-methylbenzoate
CID 162342400
methyl 4-amino-3-(3,3-dimethylpyrrolidin-1-yl)benzoate
CID 82795731

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylbenzoate?
The IUPAC name of methyl 3-amino-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylbenzoate (CID 69357714) is methyl 3-amino-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylbenzoate.
What is the SMILES notation for methyl 3-amino-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylbenzoate?
The canonical SMILES for methyl 3-amino-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylbenzoate is COC(=O)c1cc(N)c(C)c(N2CCCS2(=O)=O)c1.
What is the InChIKey of methyl 3-amino-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylbenzoate?
The InChIKey is SISYNTLWSBSFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-8-10(13)6-9(12(15)18-2)7-11(8)14-4-3-5-19(14,16)17/h6-7H,3-5,13H2,1-2H3.
What are the key properties of methyl 3-amino-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylbenzoate?
methyl 3-amino-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylbenzoate has a molecular weight of 284.34 g/mol, XLogP of 0.90, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylbenzoate is sourced from PubChem (CID 69357714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).