ethyl 3-methyl-2-(4-methyl-1,3-benzothiazol-2-yl)butanoate

C15H19NO2S — CID 79474975

IUPACethyl 3-methyl-2-(4-methyl-1,3-benzothiazol-2-yl)butanoate
SMILESCCOC(=O)C(c1nc2c(C)cccc2s1)C(C)C
InChIInChI=1S/C15H19NO2S/c1-5-18-15(17)12(9(2)3)14-16-13-10(4)7-6-8-11(13)19-14/h6-9,12H,5H2,1-4H3
InChIKeyHNBZAESYHHRQTN-UHFFFAOYSA-N
MW277.39 g/mol
LogP3.91
Rot. Bonds4

About ethyl 3-methyl-2-(4-methyl-1,3-benzothiazol-2-yl)butanoate

ethyl 3-methyl-2-(4-methyl-1,3-benzothiazol-2-yl)butanoate (PubChem CID 79474975) has the molecular formula C15H19NO2S and a molecular weight of 277.39 g/mol. Its IUPAC name is ethyl 3-methyl-2-(4-methyl-1,3-benzothiazol-2-yl)butanoate.

Molecular Properties

Compound Nameethyl 3-methyl-2-(4-methyl-1,3-benzothiazol-2-yl)butanoate
PubChem CID79474975
Molecular FormulaC15H19NO2S
Molecular Weight277.39 g/mol
Exact Mass277.11
IUPAC Nameethyl 3-methyl-2-(4-methyl-1,3-benzothiazol-2-yl)butanoate
SMILESCCOC(=O)C(c1nc2c(C)cccc2s1)C(C)C
InChIInChI=1S/C15H19NO2S/c1-5-18-15(17)12(9(2)3)14-16-13-10(4)7-6-8-11(13)19-14/h6-9,12H,5H2,1-4H3
InChIKeyHNBZAESYHHRQTN-UHFFFAOYSA-N
XLogP3.91
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(1,3-benzothiazol-2-yl)-3-methylbutanoate
CID 79474808
2-(1-chloroethyl)-4-methyl-1,3-benzothiazole
CID 79022387
diethyl 2-[[(4-methyl-1,3-benzothiazol-2-yl)amino]-naphthalen-1-ylmethyl]propanedioate
CID 56590070
(2S)-2-amino-3-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride
CID 119266077
2-[1-(azetidin-3-yl)ethyl]-4-methyl-1,3-benzothiazole
CID 116682412
ethane;2-ethyl-4-methyl-1,3-benzothiazole
CID 91212419
ethyl 3-imidazol-1-yl-2-[(4-methyl-1,3-benzothiazole-2-carbonyl)amino]propanoate
CID 175041299
2-[(2-propan-2-yl-1,3-benzothiazol-4-yl)oxy]butanoic acid
CID 82190179
N-(4-methyl-1,3-benzothiazol-2-yl)octanamide
CID 42733003
ethyl 3-methyl-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoate
CID 79481020
ethyl 2-(4-methoxyphenyl)-3-methylbutanoate
CID 62395214
N-[2-[(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl]acetamide
CID 79146680

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2-(4-methyl-1,3-benzothiazol-2-yl)butanoate?
The IUPAC name of ethyl 3-methyl-2-(4-methyl-1,3-benzothiazol-2-yl)butanoate (CID 79474975) is ethyl 3-methyl-2-(4-methyl-1,3-benzothiazol-2-yl)butanoate.
What is the SMILES notation for ethyl 3-methyl-2-(4-methyl-1,3-benzothiazol-2-yl)butanoate?
The canonical SMILES for ethyl 3-methyl-2-(4-methyl-1,3-benzothiazol-2-yl)butanoate is CCOC(=O)C(c1nc2c(C)cccc2s1)C(C)C.
What is the InChIKey of ethyl 3-methyl-2-(4-methyl-1,3-benzothiazol-2-yl)butanoate?
The InChIKey is HNBZAESYHHRQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2S/c1-5-18-15(17)12(9(2)3)14-16-13-10(4)7-6-8-11(13)19-14/h6-9,12H,5H2,1-4H3.
What are the key properties of ethyl 3-methyl-2-(4-methyl-1,3-benzothiazol-2-yl)butanoate?
ethyl 3-methyl-2-(4-methyl-1,3-benzothiazol-2-yl)butanoate has a molecular weight of 277.39 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-(4-methyl-1,3-benzothiazol-2-yl)butanoate is sourced from PubChem (CID 79474975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).