ethyl 2-(2-butanoylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl)acetate

C16H20N2O5S2 — CID 5016921

IUPACethyl 2-(2-butanoylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl)acetate
SMILESCCCC(=O)/N=c1\sc2cc(S(C)(=O)=O)ccc2n1CC(=O)OCC
InChIInChI=1S/C16H20N2O5S2/c1-4-6-14(19)17-16-18(10-15(20)23-5-2)12-8-7-11(25(3,21)22)9-13(12)24-16/h7-9H,4-6,10H2,1-3H3/b17-16-
InChIKeyFGXPMAHHQUXIKQ-MSUUIHNZSA-N
MW384.48 g/mol
LogP1.90
Rot. Bonds6

About ethyl 2-(2-butanoylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl)acetate

ethyl 2-(2-butanoylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl)acetate (PubChem CID 5016921) has the molecular formula C16H20N2O5S2 and a molecular weight of 384.48 g/mol. Its IUPAC name is ethyl 2-(2-butanoylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-butanoylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl)acetate
PubChem CID5016921
Molecular FormulaC16H20N2O5S2
Molecular Weight384.48 g/mol
Exact Mass384.08
IUPAC Nameethyl 2-(2-butanoylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl)acetate
SMILESCCCC(=O)/N=c1\sc2cc(S(C)(=O)=O)ccc2n1CC(=O)OCC
InChIInChI=1S/C16H20N2O5S2/c1-4-6-14(19)17-16-18(10-15(20)23-5-2)12-8-7-11(25(3,21)22)9-13(12)24-16/h7-9H,4-6,10H2,1-3H3/b17-16-
InChIKeyFGXPMAHHQUXIKQ-MSUUIHNZSA-N
XLogP1.90
TPSA94.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[2-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 4258450
ethyl 2-[2-[2-(2,4-dimethoxyphenyl)acetyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 16912673
ethyl 2-[6-methylsulfonyl-2-(2-naphthalen-2-ylacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 16849582
ethyl 2-[2-(5-chlorothiophene-2-carbonyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 3383918
ethyl 2-[(2Z)-2-(4-chlorophenyl)sulfonylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 16937694
ethyl 2-[2-[2-(2,4-dichlorophenoxy)acetyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 4079364
ethyl 2-[2-[4-(dimethylamino)benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 4227689
ethyl 2-[(2Z)-2-(4-methoxyphenyl)sulfonylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 16937483
ethyl 2-[2-[4-[butyl(ethyl)sulfamoyl]benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 3473668
methyl 2-(2-acetylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl)acetate
CID 5094796
ethyl 2-[2-[2-(2,4-dimethylphenyl)acetyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 42524709
ethyl 2-[2-[4-[(4-methylphenyl)sulfonylamino]benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 121044168

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-butanoylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl)acetate?
The IUPAC name of ethyl 2-(2-butanoylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl)acetate (CID 5016921) is ethyl 2-(2-butanoylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl)acetate.
What is the SMILES notation for ethyl 2-(2-butanoylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl)acetate?
The canonical SMILES for ethyl 2-(2-butanoylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl)acetate is CCCC(=O)/N=c1\sc2cc(S(C)(=O)=O)ccc2n1CC(=O)OCC.
What is the InChIKey of ethyl 2-(2-butanoylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl)acetate?
The InChIKey is FGXPMAHHQUXIKQ-MSUUIHNZSA-N. The full InChI is InChI=1S/C16H20N2O5S2/c1-4-6-14(19)17-16-18(10-15(20)23-5-2)12-8-7-11(25(3,21)22)9-13(12)24-16/h7-9H,4-6,10H2,1-3H3/b17-16-.
What are the key properties of ethyl 2-(2-butanoylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl)acetate?
ethyl 2-(2-butanoylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl)acetate has a molecular weight of 384.48 g/mol, XLogP of 1.90, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-butanoylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl)acetate is sourced from PubChem (CID 5016921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).