2-(3-methylphenyl)ethyl 4-[(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]benzoate

C19H20N2O5S — CID 67138729

IUPAC2-(3-methylphenyl)ethyl 4-[(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]benzoate
SMILESCc1cccc(CCOC(=O)c2ccc(CN3CC(=O)NS3(=O)=O)cc2)c1
InChIInChI=1S/C19H20N2O5S/c1-14-3-2-4-15(11-14)9-10-26-19(23)17-7-5-16(6-8-17)12-21-13-18(22)20-27(21,24)25/h2-8,11H,9-10,12-13H2,1H3,(H,20,22)
InChIKeyNZHYBDFJRDQRDD-UHFFFAOYSA-N
MW388.45 g/mol
LogP1.57
Rot. Bonds6

About 2-(3-methylphenyl)ethyl 4-[(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]benzoate

2-(3-methylphenyl)ethyl 4-[(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]benzoate (PubChem CID 67138729) has the molecular formula C19H20N2O5S and a molecular weight of 388.45 g/mol. Its IUPAC name is 2-(3-methylphenyl)ethyl 4-[(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]benzoate.

Molecular Properties

Compound Name2-(3-methylphenyl)ethyl 4-[(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]benzoate
PubChem CID67138729
Molecular FormulaC19H20N2O5S
Molecular Weight388.45 g/mol
Exact Mass388.11
IUPAC Name2-(3-methylphenyl)ethyl 4-[(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]benzoate
SMILESCc1cccc(CCOC(=O)c2ccc(CN3CC(=O)NS3(=O)=O)cc2)c1
InChIInChI=1S/C19H20N2O5S/c1-14-3-2-4-15(11-14)9-10-26-19(23)17-7-5-16(6-8-17)12-21-13-18(22)20-27(21,24)25/h2-8,11H,9-10,12-13H2,1H3,(H,20,22)
InChIKeyNZHYBDFJRDQRDD-UHFFFAOYSA-N
XLogP1.57
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-butylphenyl)methyl 4-[(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]benzoate
CID 10194552
2-(3-methylphenoxy)ethyl 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 46688572
2-(3-methylbenzoyl)oxyethyl 3-methylbenzoate
CID 23185550
5-[(3-hydrazinylphenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 58842898
propyl 4-[(3-methylphenyl)methylamino]benzoate
CID 43217485
[4-(3-phenylpropoxycarbonyl)phenyl] 3-methylbenzoate
CID 17137945
2-[[3-[(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]methyl]isoindole-1,3-dione
CID 67138981
(3-methylphenyl)methyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204428
2-(4-prop-1-en-2-ylphenyl)ethyl 4-prop-1-en-2-ylbenzoate
CID 162070646
2-(3-methylphenoxy)ethyl 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate
CID 46646110
(3-methylphenyl)methyl 3-hydroxybenzoate
CID 44587285
5-[(2-aminophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 67138420

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)ethyl 4-[(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]benzoate?
The IUPAC name of 2-(3-methylphenyl)ethyl 4-[(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]benzoate (CID 67138729) is 2-(3-methylphenyl)ethyl 4-[(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]benzoate.
What is the SMILES notation for 2-(3-methylphenyl)ethyl 4-[(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]benzoate?
The canonical SMILES for 2-(3-methylphenyl)ethyl 4-[(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]benzoate is Cc1cccc(CCOC(=O)c2ccc(CN3CC(=O)NS3(=O)=O)cc2)c1.
What is the InChIKey of 2-(3-methylphenyl)ethyl 4-[(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]benzoate?
The InChIKey is NZHYBDFJRDQRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5S/c1-14-3-2-4-15(11-14)9-10-26-19(23)17-7-5-16(6-8-17)12-21-13-18(22)20-27(21,24)25/h2-8,11H,9-10,12-13H2,1H3,(H,20,22).
What are the key properties of 2-(3-methylphenyl)ethyl 4-[(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]benzoate?
2-(3-methylphenyl)ethyl 4-[(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]benzoate has a molecular weight of 388.45 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)ethyl 4-[(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]benzoate is sourced from PubChem (CID 67138729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).