methyl 2-(2-acetylsulfanylacetyl)imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate

C16H16N2O6S2 — CID 3441005

IUPACmethyl 2-(2-acetylsulfanylacetyl)imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)Cn1/c(=N/C(=O)CSC(C)=O)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C16H16N2O6S2/c1-9(19)25-8-13(20)17-16-18(7-14(21)23-2)11-5-4-10(15(22)24-3)6-12(11)26-16/h4-6H,7-8H2,1-3H3/b17-16-
InChIKeyQHRBUWGYXKKKCL-MSUUIHNZSA-N
MW396.45 g/mol
LogP1.37
Rot. Bonds5

About methyl 2-(2-acetylsulfanylacetyl)imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate

methyl 2-(2-acetylsulfanylacetyl)imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate (PubChem CID 3441005) has the molecular formula C16H16N2O6S2 and a molecular weight of 396.45 g/mol. Its IUPAC name is methyl 2-(2-acetylsulfanylacetyl)imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-acetylsulfanylacetyl)imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
PubChem CID3441005
Molecular FormulaC16H16N2O6S2
Molecular Weight396.45 g/mol
Exact Mass396.04
IUPAC Namemethyl 2-(2-acetylsulfanylacetyl)imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)Cn1/c(=N/C(=O)CSC(C)=O)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C16H16N2O6S2/c1-9(19)25-8-13(20)17-16-18(7-14(21)23-2)11-5-4-10(15(22)24-3)6-12(11)26-16/h4-6H,7-8H2,1-3H3/b17-16-
InChIKeyQHRBUWGYXKKKCL-MSUUIHNZSA-N
XLogP1.37
TPSA104.03 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-acetylsulfanylacetyl)imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-(2-acetylsulfanylacetyl)imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate (CID 3441005) is methyl 2-(2-acetylsulfanylacetyl)imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-(2-acetylsulfanylacetyl)imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-(2-acetylsulfanylacetyl)imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate is COC(=O)Cn1/c(=N/C(=O)CSC(C)=O)sc2cc(C(=O)OC)ccc21.
What is the InChIKey of methyl 2-(2-acetylsulfanylacetyl)imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?
The InChIKey is QHRBUWGYXKKKCL-MSUUIHNZSA-N. The full InChI is InChI=1S/C16H16N2O6S2/c1-9(19)25-8-13(20)17-16-18(7-14(21)23-2)11-5-4-10(15(22)24-3)6-12(11)26-16/h4-6H,7-8H2,1-3H3/b17-16-.
What are the key properties of methyl 2-(2-acetylsulfanylacetyl)imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?
methyl 2-(2-acetylsulfanylacetyl)imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate has a molecular weight of 396.45 g/mol, XLogP of 1.37, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-acetylsulfanylacetyl)imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 3441005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).