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

C12H13NO2S — CID 661084

IUPACmethyl 4-(1,3-benzothiazol-2-yl)butanoate
SMILESCOC(=O)CCCc1nc2ccccc2s1
InChIInChI=1S/C12H13NO2S/c1-15-12(14)8-4-7-11-13-9-5-2-3-6-10(9)16-11/h2-3,5-6H,4,7-8H2,1H3
InChIKeyPETPIBQKDRRSJT-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.79
Rot. Bonds4

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

methyl 4-(1,3-benzothiazol-2-yl)butanoate (PubChem CID 661084) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is methyl 4-(1,3-benzothiazol-2-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-(1,3-benzothiazol-2-yl)butanoate
PubChem CID661084
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Namemethyl 4-(1,3-benzothiazol-2-yl)butanoate
SMILESCOC(=O)CCCc1nc2ccccc2s1
InChIInChI=1S/C12H13NO2S/c1-15-12(14)8-4-7-11-13-9-5-2-3-6-10(9)16-11/h2-3,5-6H,4,7-8H2,1H3
InChIKeyPETPIBQKDRRSJT-UHFFFAOYSA-N
XLogP2.79
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,3-benzothiazol-2-yl)butanoate?
The IUPAC name of methyl 4-(1,3-benzothiazol-2-yl)butanoate (CID 661084) is methyl 4-(1,3-benzothiazol-2-yl)butanoate.
What is the SMILES notation for methyl 4-(1,3-benzothiazol-2-yl)butanoate?
The canonical SMILES for methyl 4-(1,3-benzothiazol-2-yl)butanoate is COC(=O)CCCc1nc2ccccc2s1.
What is the InChIKey of methyl 4-(1,3-benzothiazol-2-yl)butanoate?
The InChIKey is PETPIBQKDRRSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c1-15-12(14)8-4-7-11-13-9-5-2-3-6-10(9)16-11/h2-3,5-6H,4,7-8H2,1H3.
What are the key properties of methyl 4-(1,3-benzothiazol-2-yl)butanoate?
methyl 4-(1,3-benzothiazol-2-yl)butanoate has a molecular weight of 235.31 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,3-benzothiazol-2-yl)butanoate is sourced from PubChem (CID 661084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).