ethyl 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate

C16H15N3O5S — CID 3408350

IUPACethyl 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)CN3C(=O)CCC3=O)sc2c1
InChIInChI=1S/C16H15N3O5S/c1-2-24-15(23)9-3-4-10-11(7-9)25-16(17-10)18-12(20)8-19-13(21)5-6-14(19)22/h3-4,7H,2,5-6,8H2,1H3,(H,17,18,20)
InChIKeyRIEHBMMKDNYKIJ-UHFFFAOYSA-N
MW361.38 g/mol
LogP1.56
Rot. Bonds5

About ethyl 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate

ethyl 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate (PubChem CID 3408350) has the molecular formula C16H15N3O5S and a molecular weight of 361.38 g/mol. Its IUPAC name is ethyl 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate
PubChem CID3408350
Molecular FormulaC16H15N3O5S
Molecular Weight361.38 g/mol
Exact Mass361.07
IUPAC Nameethyl 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)CN3C(=O)CCC3=O)sc2c1
InChIInChI=1S/C16H15N3O5S/c1-2-24-15(23)9-3-4-10-11(7-9)25-16(17-10)18-12(20)8-19-13(21)5-6-14(19)22/h3-4,7H,2,5-6,8H2,1H3,(H,17,18,20)
InChIKeyRIEHBMMKDNYKIJ-UHFFFAOYSA-N
XLogP1.56
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate (CID 3408350) is ethyl 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2nc(NC(=O)CN3C(=O)CCC3=O)sc2c1.
What is the InChIKey of ethyl 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is RIEHBMMKDNYKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O5S/c1-2-24-15(23)9-3-4-10-11(7-9)25-16(17-10)18-12(20)8-19-13(21)5-6-14(19)22/h3-4,7H,2,5-6,8H2,1H3,(H,17,18,20).
What are the key properties of ethyl 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate?
ethyl 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 361.38 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 3408350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).