methyl 4-(5-bromo-1,3-benzothiazol-2-yl)butanoate

C12H12BrNO2S — CID 57475017

IUPACmethyl 4-(5-bromo-1,3-benzothiazol-2-yl)butanoate
SMILESCOC(=O)CCCc1nc2cc(Br)ccc2s1
InChIInChI=1S/C12H12BrNO2S/c1-16-12(15)4-2-3-11-14-9-7-8(13)5-6-10(9)17-11/h5-7H,2-4H2,1H3
InChIKeyHRYSGANRKDUDIZ-UHFFFAOYSA-N
MW314.20 g/mol
LogP3.55
Rot. Bonds4

About methyl 4-(5-bromo-1,3-benzothiazol-2-yl)butanoate

methyl 4-(5-bromo-1,3-benzothiazol-2-yl)butanoate (PubChem CID 57475017) has the molecular formula C12H12BrNO2S and a molecular weight of 314.20 g/mol. Its IUPAC name is methyl 4-(5-bromo-1,3-benzothiazol-2-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-(5-bromo-1,3-benzothiazol-2-yl)butanoate
PubChem CID57475017
Molecular FormulaC12H12BrNO2S
Molecular Weight314.20 g/mol
Exact Mass312.98
IUPAC Namemethyl 4-(5-bromo-1,3-benzothiazol-2-yl)butanoate
SMILESCOC(=O)CCCc1nc2cc(Br)ccc2s1
InChIInChI=1S/C12H12BrNO2S/c1-16-12(15)4-2-3-11-14-9-7-8(13)5-6-10(9)17-11/h5-7H,2-4H2,1H3
InChIKeyHRYSGANRKDUDIZ-UHFFFAOYSA-N
XLogP3.55
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.20
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-bromo-1,3-benzothiazol-2-yl)butanoate?
The IUPAC name of methyl 4-(5-bromo-1,3-benzothiazol-2-yl)butanoate (CID 57475017) is methyl 4-(5-bromo-1,3-benzothiazol-2-yl)butanoate.
What is the SMILES notation for methyl 4-(5-bromo-1,3-benzothiazol-2-yl)butanoate?
The canonical SMILES for methyl 4-(5-bromo-1,3-benzothiazol-2-yl)butanoate is COC(=O)CCCc1nc2cc(Br)ccc2s1.
What is the InChIKey of methyl 4-(5-bromo-1,3-benzothiazol-2-yl)butanoate?
The InChIKey is HRYSGANRKDUDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO2S/c1-16-12(15)4-2-3-11-14-9-7-8(13)5-6-10(9)17-11/h5-7H,2-4H2,1H3.
What are the key properties of methyl 4-(5-bromo-1,3-benzothiazol-2-yl)butanoate?
methyl 4-(5-bromo-1,3-benzothiazol-2-yl)butanoate has a molecular weight of 314.20 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-bromo-1,3-benzothiazol-2-yl)butanoate is sourced from PubChem (CID 57475017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).