ethyl 2-[3-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetate

C15H12FN3O5S — CID 10666509

IUPACethyl 2-[3-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)C(=O)N(Cc2nc3ccc(F)cc3s2)C1=O
InChIInChI=1S/C15H12FN3O5S/c1-2-24-12(20)7-19-14(22)13(21)18(15(19)23)6-11-17-9-4-3-8(16)5-10(9)25-11/h3-5H,2,6-7H2,1H3
InChIKeyOYZHMTVFXVUGJK-UHFFFAOYSA-N
MW365.34 g/mol
LogP1.29
Rot. Bonds5

About ethyl 2-[3-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetate

ethyl 2-[3-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetate (PubChem CID 10666509) has the molecular formula C15H12FN3O5S and a molecular weight of 365.34 g/mol. Its IUPAC name is ethyl 2-[3-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetate
PubChem CID10666509
Molecular FormulaC15H12FN3O5S
Molecular Weight365.34 g/mol
Exact Mass365.05
IUPAC Nameethyl 2-[3-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)C(=O)N(Cc2nc3ccc(F)cc3s2)C1=O
InChIInChI=1S/C15H12FN3O5S/c1-2-24-12(20)7-19-14(22)13(21)18(15(19)23)6-11-17-9-4-3-8(16)5-10(9)25-11/h3-5H,2,6-7H2,1H3
InChIKeyOYZHMTVFXVUGJK-UHFFFAOYSA-N
XLogP1.29
TPSA96.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.34
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetate?
The IUPAC name of ethyl 2-[3-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetate (CID 10666509) is ethyl 2-[3-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetate is CCOC(=O)CN1C(=O)C(=O)N(Cc2nc3ccc(F)cc3s2)C1=O.
What is the InChIKey of ethyl 2-[3-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetate?
The InChIKey is OYZHMTVFXVUGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O5S/c1-2-24-12(20)7-19-14(22)13(21)18(15(19)23)6-11-17-9-4-3-8(16)5-10(9)25-11/h3-5H,2,6-7H2,1H3.
What are the key properties of ethyl 2-[3-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetate?
ethyl 2-[3-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetate has a molecular weight of 365.34 g/mol, XLogP of 1.29, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetate is sourced from PubChem (CID 10666509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).