ethyl 2-[[5-(5-tert-butyl-2-oxo-1,3,4-thiadiazol-3-yl)-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]acetate

C17H18FN3O3S3 — CID 57392297

IUPACethyl 2-[[5-(5-tert-butyl-2-oxo-1,3,4-thiadiazol-3-yl)-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2cc(-n3nc(C(C)(C)C)sc3=O)c(F)cc2s1
InChIInChI=1S/C17H18FN3O3S3/c1-5-24-13(22)8-25-15-19-10-7-11(9(18)6-12(10)26-15)21-16(23)27-14(20-21)17(2,3)4/h6-7H,5,8H2,1-4H3
InChIKeySPKCYOPXMPDDFL-UHFFFAOYSA-N
MW427.55 g/mol
LogP4.00
Rot. Bonds5

About ethyl 2-[[5-(5-tert-butyl-2-oxo-1,3,4-thiadiazol-3-yl)-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]acetate

ethyl 2-[[5-(5-tert-butyl-2-oxo-1,3,4-thiadiazol-3-yl)-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]acetate (PubChem CID 57392297) has the molecular formula C17H18FN3O3S3 and a molecular weight of 427.55 g/mol. Its IUPAC name is ethyl 2-[[5-(5-tert-butyl-2-oxo-1,3,4-thiadiazol-3-yl)-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-(5-tert-butyl-2-oxo-1,3,4-thiadiazol-3-yl)-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]acetate
PubChem CID57392297
Molecular FormulaC17H18FN3O3S3
Molecular Weight427.55 g/mol
Exact Mass427.05
IUPAC Nameethyl 2-[[5-(5-tert-butyl-2-oxo-1,3,4-thiadiazol-3-yl)-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2cc(-n3nc(C(C)(C)C)sc3=O)c(F)cc2s1
InChIInChI=1S/C17H18FN3O3S3/c1-5-24-13(22)8-25-15-19-10-7-11(9(18)6-12(10)26-15)21-16(23)27-14(20-21)17(2,3)4/h6-7H,5,8H2,1-4H3
InChIKeySPKCYOPXMPDDFL-UHFFFAOYSA-N
XLogP4.00
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(5-tert-butyl-2-oxo-1,3,4-thiadiazol-3-yl)-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-(5-tert-butyl-2-oxo-1,3,4-thiadiazol-3-yl)-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]acetate (CID 57392297) is ethyl 2-[[5-(5-tert-butyl-2-oxo-1,3,4-thiadiazol-3-yl)-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-(5-tert-butyl-2-oxo-1,3,4-thiadiazol-3-yl)-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-(5-tert-butyl-2-oxo-1,3,4-thiadiazol-3-yl)-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]acetate is CCOC(=O)CSc1nc2cc(-n3nc(C(C)(C)C)sc3=O)c(F)cc2s1.
What is the InChIKey of ethyl 2-[[5-(5-tert-butyl-2-oxo-1,3,4-thiadiazol-3-yl)-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]acetate?
The InChIKey is SPKCYOPXMPDDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O3S3/c1-5-24-13(22)8-25-15-19-10-7-11(9(18)6-12(10)26-15)21-16(23)27-14(20-21)17(2,3)4/h6-7H,5,8H2,1-4H3.
What are the key properties of ethyl 2-[[5-(5-tert-butyl-2-oxo-1,3,4-thiadiazol-3-yl)-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]acetate?
ethyl 2-[[5-(5-tert-butyl-2-oxo-1,3,4-thiadiazol-3-yl)-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]acetate has a molecular weight of 427.55 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(5-tert-butyl-2-oxo-1,3,4-thiadiazol-3-yl)-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 57392297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).