3-benzyl-8-chloro-2-hydroxypyrimido[2,1-b][1,3]benzothiazol-4-one

C17H11ClN2O2S — CID 137349217

IUPAC3-benzyl-8-chloro-2-hydroxypyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESO=c1c(Cc2ccccc2)c(O)nc2sc3cc(Cl)ccc3n12
InChIInChI=1S/C17H11ClN2O2S/c18-11-6-7-13-14(9-11)23-17-19-15(21)12(16(22)20(13)17)8-10-4-2-1-3-5-10/h1-7,9,21H,8H2
InChIKeyLTTZBQUWRGBLKU-UHFFFAOYSA-N
MW342.81 g/mol
LogP3.86
Rot. Bonds2

About 3-benzyl-8-chloro-2-hydroxypyrimido[2,1-b][1,3]benzothiazol-4-one

3-benzyl-8-chloro-2-hydroxypyrimido[2,1-b][1,3]benzothiazol-4-one (PubChem CID 137349217) has the molecular formula C17H11ClN2O2S and a molecular weight of 342.81 g/mol. Its IUPAC name is 3-benzyl-8-chloro-2-hydroxypyrimido[2,1-b][1,3]benzothiazol-4-one.

Molecular Properties

Compound Name3-benzyl-8-chloro-2-hydroxypyrimido[2,1-b][1,3]benzothiazol-4-one
PubChem CID137349217
Molecular FormulaC17H11ClN2O2S
Molecular Weight342.81 g/mol
Exact Mass342.02
IUPAC Name3-benzyl-8-chloro-2-hydroxypyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESO=c1c(Cc2ccccc2)c(O)nc2sc3cc(Cl)ccc3n12
InChIInChI=1S/C17H11ClN2O2S/c18-11-6-7-13-14(9-11)23-17-19-15(21)12(16(22)20(13)17)8-10-4-2-1-3-5-10/h1-7,9,21H,8H2
InChIKeyLTTZBQUWRGBLKU-UHFFFAOYSA-N
XLogP3.86
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.81
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-8-chloro-2-hydroxypyrimido[2,1-b][1,3]benzothiazol-4-one?
The IUPAC name of 3-benzyl-8-chloro-2-hydroxypyrimido[2,1-b][1,3]benzothiazol-4-one (CID 137349217) is 3-benzyl-8-chloro-2-hydroxypyrimido[2,1-b][1,3]benzothiazol-4-one.
What is the SMILES notation for 3-benzyl-8-chloro-2-hydroxypyrimido[2,1-b][1,3]benzothiazol-4-one?
The canonical SMILES for 3-benzyl-8-chloro-2-hydroxypyrimido[2,1-b][1,3]benzothiazol-4-one is O=c1c(Cc2ccccc2)c(O)nc2sc3cc(Cl)ccc3n12.
What is the InChIKey of 3-benzyl-8-chloro-2-hydroxypyrimido[2,1-b][1,3]benzothiazol-4-one?
The InChIKey is LTTZBQUWRGBLKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN2O2S/c18-11-6-7-13-14(9-11)23-17-19-15(21)12(16(22)20(13)17)8-10-4-2-1-3-5-10/h1-7,9,21H,8H2.
What are the key properties of 3-benzyl-8-chloro-2-hydroxypyrimido[2,1-b][1,3]benzothiazol-4-one?
3-benzyl-8-chloro-2-hydroxypyrimido[2,1-b][1,3]benzothiazol-4-one has a molecular weight of 342.81 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-8-chloro-2-hydroxypyrimido[2,1-b][1,3]benzothiazol-4-one is sourced from PubChem (CID 137349217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).