ethyl 2-[4,6-dimethyl-2-(2-methylpropanoylimino)-1,3-benzothiazol-3-yl]acetate

C17H22N2O3S — CID 7153512

IUPACethyl 2-[4,6-dimethyl-2-(2-methylpropanoylimino)-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)C(C)C)sc2cc(C)cc(C)c21
InChIInChI=1S/C17H22N2O3S/c1-6-22-14(20)9-19-15-12(5)7-11(4)8-13(15)23-17(19)18-16(21)10(2)3/h7-8,10H,6,9H2,1-5H3/b18-17-
InChIKeyIHQWCHZMPRFUKR-ZCXUNETKSA-N
MW334.44 g/mol
LogP2.97
Rot. Bonds4

About ethyl 2-[4,6-dimethyl-2-(2-methylpropanoylimino)-1,3-benzothiazol-3-yl]acetate

ethyl 2-[4,6-dimethyl-2-(2-methylpropanoylimino)-1,3-benzothiazol-3-yl]acetate (PubChem CID 7153512) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is ethyl 2-[4,6-dimethyl-2-(2-methylpropanoylimino)-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4,6-dimethyl-2-(2-methylpropanoylimino)-1,3-benzothiazol-3-yl]acetate
PubChem CID7153512
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Nameethyl 2-[4,6-dimethyl-2-(2-methylpropanoylimino)-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)C(C)C)sc2cc(C)cc(C)c21
InChIInChI=1S/C17H22N2O3S/c1-6-22-14(20)9-19-15-12(5)7-11(4)8-13(15)23-17(19)18-16(21)10(2)3/h7-8,10H,6,9H2,1-5H3/b18-17-
InChIKeyIHQWCHZMPRFUKR-ZCXUNETKSA-N
XLogP2.97
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-N-(3,4,6-trimethyl-1,3-benzothiazol-2-ylidene)propanamide
CID 4145691
ethyl 2-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]imino-4,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 41204117
ethyl 2-[4,6-dimethyl-2-(2-methylquinoline-6-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204509
ethyl 2-[4,6-dimethyl-2-(5-nitro-1-benzothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204134
ethyl 2-[4,6-dimethyl-2-(2-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204103
ethyl 2-[2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]imino-4,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 43941612
ethyl 2-[2-(2,5-dimethylbenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate
CID 41204487
methyl 2-[4,6-dimethyl-2-(5-nitrofuran-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 7153670
N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide
CID 7152831
ethyl 2-[6-fluoro-2-[2-(2,4,6-trimethylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 41343067
ethyl 3-[6-fluoro-2-(2-methylpropanoylimino)-1,3-benzothiazol-3-yl]propanoate
CID 8612800
ethyl 2-[2-(2,4-dimethylbenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 40997398

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4,6-dimethyl-2-(2-methylpropanoylimino)-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[4,6-dimethyl-2-(2-methylpropanoylimino)-1,3-benzothiazol-3-yl]acetate (CID 7153512) is ethyl 2-[4,6-dimethyl-2-(2-methylpropanoylimino)-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[4,6-dimethyl-2-(2-methylpropanoylimino)-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[4,6-dimethyl-2-(2-methylpropanoylimino)-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)C(C)C)sc2cc(C)cc(C)c21.
What is the InChIKey of ethyl 2-[4,6-dimethyl-2-(2-methylpropanoylimino)-1,3-benzothiazol-3-yl]acetate?
The InChIKey is IHQWCHZMPRFUKR-ZCXUNETKSA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-6-22-14(20)9-19-15-12(5)7-11(4)8-13(15)23-17(19)18-16(21)10(2)3/h7-8,10H,6,9H2,1-5H3/b18-17-.
What are the key properties of ethyl 2-[4,6-dimethyl-2-(2-methylpropanoylimino)-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[4,6-dimethyl-2-(2-methylpropanoylimino)-1,3-benzothiazol-3-yl]acetate has a molecular weight of 334.44 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4,6-dimethyl-2-(2-methylpropanoylimino)-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 7153512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).