ethyl 4-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate

C16H15N3O4S2 — CID 658159

IUPACethyl 4-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)CC(Sc3nnc(C)s3)C2=O)cc1
InChIInChI=1S/C16H15N3O4S2/c1-3-23-15(22)10-4-6-11(7-5-10)19-13(20)8-12(14(19)21)25-16-18-17-9(2)24-16/h4-7,12H,3,8H2,1-2H3
InChIKeyVSBYGKKSYRGUSR-UHFFFAOYSA-N
MW377.45 g/mol
LogP2.45
Rot. Bonds5

About ethyl 4-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate

ethyl 4-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 658159) has the molecular formula C16H15N3O4S2 and a molecular weight of 377.45 g/mol. Its IUPAC name is ethyl 4-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID658159
Molecular FormulaC16H15N3O4S2
Molecular Weight377.45 g/mol
Exact Mass377.05
IUPAC Nameethyl 4-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)CC(Sc3nnc(C)s3)C2=O)cc1
InChIInChI=1S/C16H15N3O4S2/c1-3-23-15(22)10-4-6-11(7-5-10)19-13(20)8-12(14(19)21)25-16-18-17-9(2)24-16/h4-7,12H,3,8H2,1-2H3
InChIKeyVSBYGKKSYRGUSR-UHFFFAOYSA-N
XLogP2.45
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of ethyl 4-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 658159) is ethyl 4-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)CC(Sc3nnc(C)s3)C2=O)cc1.
What is the InChIKey of ethyl 4-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is VSBYGKKSYRGUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4S2/c1-3-23-15(22)10-4-6-11(7-5-10)19-13(20)8-12(14(19)21)25-16-18-17-9(2)24-16/h4-7,12H,3,8H2,1-2H3.
What are the key properties of ethyl 4-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?
ethyl 4-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 377.45 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 658159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).