ethyl 2-[2-(2-acetylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate

C15H16N2O4S2 — CID 4674565

IUPACethyl 2-[2-(2-acetylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)CSC(C)=O)sc2ccccc21
InChIInChI=1S/C15H16N2O4S2/c1-3-21-14(20)8-17-11-6-4-5-7-12(11)23-15(17)16-13(19)9-22-10(2)18/h4-7H,3,8-9H2,1-2H3/b16-15-
InChIKeyVYJDSGGWNDUJBA-NXVVXOECSA-N
MW352.44 g/mol
LogP1.97
Rot. Bonds5

About ethyl 2-[2-(2-acetylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate

ethyl 2-[2-(2-acetylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 4674565) has the molecular formula C15H16N2O4S2 and a molecular weight of 352.44 g/mol. Its IUPAC name is ethyl 2-[2-(2-acetylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(2-acetylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate
PubChem CID4674565
Molecular FormulaC15H16N2O4S2
Molecular Weight352.44 g/mol
Exact Mass352.06
IUPAC Nameethyl 2-[2-(2-acetylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)CSC(C)=O)sc2ccccc21
InChIInChI=1S/C15H16N2O4S2/c1-3-21-14(20)8-17-11-6-4-5-7-12(11)23-15(17)16-13(19)9-22-10(2)18/h4-7H,3,8-9H2,1-2H3/b16-15-
InChIKeyVYJDSGGWNDUJBA-NXVVXOECSA-N
XLogP1.97
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2-acetylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[2-(2-acetylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate (CID 4674565) is ethyl 2-[2-(2-acetylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(2-acetylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-(2-acetylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)CSC(C)=O)sc2ccccc21.
What is the InChIKey of ethyl 2-[2-(2-acetylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is VYJDSGGWNDUJBA-NXVVXOECSA-N. The full InChI is InChI=1S/C15H16N2O4S2/c1-3-21-14(20)8-17-11-6-4-5-7-12(11)23-15(17)16-13(19)9-22-10(2)18/h4-7H,3,8-9H2,1-2H3/b16-15-.
What are the key properties of ethyl 2-[2-(2-acetylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[2-(2-acetylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 352.44 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2-acetylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 4674565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).