ethyl 2-(1,3-benzothiazol-2-yl)-3-methylbutanoate

C14H17NO2S — CID 79474808

IUPACethyl 2-(1,3-benzothiazol-2-yl)-3-methylbutanoate
SMILESCCOC(=O)C(c1nc2ccccc2s1)C(C)C
InChIInChI=1S/C14H17NO2S/c1-4-17-14(16)12(9(2)3)13-15-10-7-5-6-8-11(10)18-13/h5-9,12H,4H2,1-3H3
InChIKeyZXYRRCFFNAEGFP-UHFFFAOYSA-N
MW263.36 g/mol
LogP3.60
Rot. Bonds4

About ethyl 2-(1,3-benzothiazol-2-yl)-3-methylbutanoate

ethyl 2-(1,3-benzothiazol-2-yl)-3-methylbutanoate (PubChem CID 79474808) has the molecular formula C14H17NO2S and a molecular weight of 263.36 g/mol. Its IUPAC name is ethyl 2-(1,3-benzothiazol-2-yl)-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-(1,3-benzothiazol-2-yl)-3-methylbutanoate
PubChem CID79474808
Molecular FormulaC14H17NO2S
Molecular Weight263.36 g/mol
Exact Mass263.10
IUPAC Nameethyl 2-(1,3-benzothiazol-2-yl)-3-methylbutanoate
SMILESCCOC(=O)C(c1nc2ccccc2s1)C(C)C
InChIInChI=1S/C14H17NO2S/c1-4-17-14(16)12(9(2)3)13-15-10-7-5-6-8-11(10)18-13/h5-9,12H,4H2,1-3H3
InChIKeyZXYRRCFFNAEGFP-UHFFFAOYSA-N
XLogP3.60
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-methyl-2-(4-methyl-1,3-benzothiazol-2-yl)butanoate
CID 79474975
ethyl 3-(1,3-benzothiazol-2-yl)-4-ethoxy-4-sulfanylidenebutanoate
CID 88658515
dipropan-2-yl 2-(1,3-benzothiazol-2-yl)propanedioate
CID 44721597
methyl 2-(1,3-benzothiazol-2-yl)-2-hydroxyacetate
CID 45077460
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]acetamide
CID 94044935
2-[1-(1,3-benzothiazol-2-yl)ethylamino]oxyacetamide
CID 112672683
ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 60656316
(2S)-2-amino-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-methylbutanamide
CID 18664320
3-amino-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-phenylpropanamide
CID 119952797
ethyl (3E)-2-[1,3-benzothiazol-2-yl(cyano)methyl]-3-(carbamoylhydrazinylidene)butanoate
CID 10316412
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(2-propoxyphenoxy)acetamide
CID 9468803
ethyl 2-(1,3-benzothiazol-2-yloxy)-3-(4-hydroxyphenyl)propanoate
CID 142756451

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,3-benzothiazol-2-yl)-3-methylbutanoate?
The IUPAC name of ethyl 2-(1,3-benzothiazol-2-yl)-3-methylbutanoate (CID 79474808) is ethyl 2-(1,3-benzothiazol-2-yl)-3-methylbutanoate.
What is the SMILES notation for ethyl 2-(1,3-benzothiazol-2-yl)-3-methylbutanoate?
The canonical SMILES for ethyl 2-(1,3-benzothiazol-2-yl)-3-methylbutanoate is CCOC(=O)C(c1nc2ccccc2s1)C(C)C.
What is the InChIKey of ethyl 2-(1,3-benzothiazol-2-yl)-3-methylbutanoate?
The InChIKey is ZXYRRCFFNAEGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S/c1-4-17-14(16)12(9(2)3)13-15-10-7-5-6-8-11(10)18-13/h5-9,12H,4H2,1-3H3.
What are the key properties of ethyl 2-(1,3-benzothiazol-2-yl)-3-methylbutanoate?
ethyl 2-(1,3-benzothiazol-2-yl)-3-methylbutanoate has a molecular weight of 263.36 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,3-benzothiazol-2-yl)-3-methylbutanoate is sourced from PubChem (CID 79474808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).