ethyl 2-(2,2-dimethylpropanoylimino)-3-methyl-1,3-benzothiazole-6-carboxylate

C16H20N2O3S — CID 2104943

IUPACethyl 2-(2,2-dimethylpropanoylimino)-3-methyl-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)C(C)(C)C)n2C
InChIInChI=1S/C16H20N2O3S/c1-6-21-13(19)10-7-8-11-12(9-10)22-15(18(11)5)17-14(20)16(2,3)4/h7-9H,6H2,1-5H3/b17-15-
InChIKeyVWBVSJRCYUJFKI-ICFOKQHNSA-N
MW320.41 g/mol
LogP2.89
Rot. Bonds2

About ethyl 2-(2,2-dimethylpropanoylimino)-3-methyl-1,3-benzothiazole-6-carboxylate

ethyl 2-(2,2-dimethylpropanoylimino)-3-methyl-1,3-benzothiazole-6-carboxylate (PubChem CID 2104943) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is ethyl 2-(2,2-dimethylpropanoylimino)-3-methyl-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2,2-dimethylpropanoylimino)-3-methyl-1,3-benzothiazole-6-carboxylate
PubChem CID2104943
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Nameethyl 2-(2,2-dimethylpropanoylimino)-3-methyl-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)C(C)(C)C)n2C
InChIInChI=1S/C16H20N2O3S/c1-6-21-13(19)10-7-8-11-12(9-10)22-15(18(11)5)17-14(20)16(2,3)4/h7-9H,6H2,1-5H3/b17-15-
InChIKeyVWBVSJRCYUJFKI-ICFOKQHNSA-N
XLogP2.89
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,2-dimethylpropanoylimino)-3-methyl-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-(2,2-dimethylpropanoylimino)-3-methyl-1,3-benzothiazole-6-carboxylate (CID 2104943) is ethyl 2-(2,2-dimethylpropanoylimino)-3-methyl-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-(2,2-dimethylpropanoylimino)-3-methyl-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-(2,2-dimethylpropanoylimino)-3-methyl-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)C(C)(C)C)n2C.
What is the InChIKey of ethyl 2-(2,2-dimethylpropanoylimino)-3-methyl-1,3-benzothiazole-6-carboxylate?
The InChIKey is VWBVSJRCYUJFKI-ICFOKQHNSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-6-21-13(19)10-7-8-11-12(9-10)22-15(18(11)5)17-14(20)16(2,3)4/h7-9H,6H2,1-5H3/b17-15-.
What are the key properties of ethyl 2-(2,2-dimethylpropanoylimino)-3-methyl-1,3-benzothiazole-6-carboxylate?
ethyl 2-(2,2-dimethylpropanoylimino)-3-methyl-1,3-benzothiazole-6-carboxylate has a molecular weight of 320.41 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,2-dimethylpropanoylimino)-3-methyl-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 2104943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).