methyl (E)-2-[3-(1,3-dioxoisoindol-2-yl)-2-oxoazetidin-1-yl]-3-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enoate

C20H18N4O5S2 — CID 70456728

IUPACmethyl (E)-2-[3-(1,3-dioxoisoindol-2-yl)-2-oxoazetidin-1-yl]-3-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enoate
SMILESCOC(=O)/C(=C(/C)CSc1nnc(C)s1)N1CC(N2C(=O)c3ccccc3C2=O)C1=O
InChIInChI=1S/C20H18N4O5S2/c1-10(9-30-20-22-21-11(2)31-20)15(19(28)29-3)23-8-14(18(23)27)24-16(25)12-6-4-5-7-13(12)17(24)26/h4-7,14H,8-9H2,1-3H3/b15-10+
InChIKeyFOURHYWIIFKMHW-XNTDXEJSSA-N
MW458.52 g/mol
LogP1.89
Rot. Bonds6

About methyl (E)-2-[3-(1,3-dioxoisoindol-2-yl)-2-oxoazetidin-1-yl]-3-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enoate

methyl (E)-2-[3-(1,3-dioxoisoindol-2-yl)-2-oxoazetidin-1-yl]-3-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enoate (PubChem CID 70456728) has the molecular formula C20H18N4O5S2 and a molecular weight of 458.52 g/mol. Its IUPAC name is methyl (E)-2-[3-(1,3-dioxoisoindol-2-yl)-2-oxoazetidin-1-yl]-3-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[3-(1,3-dioxoisoindol-2-yl)-2-oxoazetidin-1-yl]-3-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enoate
PubChem CID70456728
Molecular FormulaC20H18N4O5S2
Molecular Weight458.52 g/mol
Exact Mass458.07
IUPAC Namemethyl (E)-2-[3-(1,3-dioxoisoindol-2-yl)-2-oxoazetidin-1-yl]-3-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enoate
SMILESCOC(=O)/C(=C(/C)CSc1nnc(C)s1)N1CC(N2C(=O)c3ccccc3C2=O)C1=O
InChIInChI=1S/C20H18N4O5S2/c1-10(9-30-20-22-21-11(2)31-20)15(19(28)29-3)23-8-14(18(23)27)24-16(25)12-6-4-5-7-13(12)17(24)26/h4-7,14H,8-9H2,1-3H3/b15-10+
InChIKeyFOURHYWIIFKMHW-XNTDXEJSSA-N
XLogP1.89
TPSA109.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[3-(1,3-dioxoisoindol-2-yl)-2-oxoazetidin-1-yl]-3-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enoate?
The IUPAC name of methyl (E)-2-[3-(1,3-dioxoisoindol-2-yl)-2-oxoazetidin-1-yl]-3-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enoate (CID 70456728) is methyl (E)-2-[3-(1,3-dioxoisoindol-2-yl)-2-oxoazetidin-1-yl]-3-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enoate.
What is the SMILES notation for methyl (E)-2-[3-(1,3-dioxoisoindol-2-yl)-2-oxoazetidin-1-yl]-3-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enoate?
The canonical SMILES for methyl (E)-2-[3-(1,3-dioxoisoindol-2-yl)-2-oxoazetidin-1-yl]-3-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enoate is COC(=O)/C(=C(/C)CSc1nnc(C)s1)N1CC(N2C(=O)c3ccccc3C2=O)C1=O.
What is the InChIKey of methyl (E)-2-[3-(1,3-dioxoisoindol-2-yl)-2-oxoazetidin-1-yl]-3-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enoate?
The InChIKey is FOURHYWIIFKMHW-XNTDXEJSSA-N. The full InChI is InChI=1S/C20H18N4O5S2/c1-10(9-30-20-22-21-11(2)31-20)15(19(28)29-3)23-8-14(18(23)27)24-16(25)12-6-4-5-7-13(12)17(24)26/h4-7,14H,8-9H2,1-3H3/b15-10+.
What are the key properties of methyl (E)-2-[3-(1,3-dioxoisoindol-2-yl)-2-oxoazetidin-1-yl]-3-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enoate?
methyl (E)-2-[3-(1,3-dioxoisoindol-2-yl)-2-oxoazetidin-1-yl]-3-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enoate has a molecular weight of 458.52 g/mol, XLogP of 1.89, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[3-(1,3-dioxoisoindol-2-yl)-2-oxoazetidin-1-yl]-3-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enoate is sourced from PubChem (CID 70456728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).