methyl 2-methyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanoate

C12H17NO2S — CID 82117267

IUPACmethyl 2-methyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanoate
SMILESCOC(=O)C(C)Cc1nc2c(s1)CCCC2
InChIInChI=1S/C12H17NO2S/c1-8(12(14)15-2)7-11-13-9-5-3-4-6-10(9)16-11/h8H,3-7H2,1-2H3
InChIKeyDKSRTTHRVICZJA-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.37
Rot. Bonds3

About methyl 2-methyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanoate

methyl 2-methyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanoate (PubChem CID 82117267) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is methyl 2-methyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanoate
PubChem CID82117267
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Namemethyl 2-methyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanoate
SMILESCOC(=O)C(C)Cc1nc2c(s1)CCCC2
InChIInChI=1S/C12H17NO2S/c1-8(12(14)15-2)7-11-13-9-5-3-4-6-10(9)16-11/h8H,3-7H2,1-2H3
InChIKeyDKSRTTHRVICZJA-UHFFFAOYSA-N
XLogP2.37
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanoate?
The IUPAC name of methyl 2-methyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanoate (CID 82117267) is methyl 2-methyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanoate.
What is the SMILES notation for methyl 2-methyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanoate?
The canonical SMILES for methyl 2-methyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanoate is COC(=O)C(C)Cc1nc2c(s1)CCCC2.
What is the InChIKey of methyl 2-methyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanoate?
The InChIKey is DKSRTTHRVICZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-8(12(14)15-2)7-11-13-9-5-3-4-6-10(9)16-11/h8H,3-7H2,1-2H3.
What are the key properties of methyl 2-methyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanoate?
methyl 2-methyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanoate has a molecular weight of 239.34 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanoate is sourced from PubChem (CID 82117267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).