3-butyl-2-hydroxy-8-methoxypyrimido[2,1-b][1,3]benzothiazol-4-one

C15H16N2O3S — CID 135490257

IUPAC3-butyl-2-hydroxy-8-methoxypyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESCCCCc1c(O)nc2sc3cc(OC)ccc3n2c1=O
InChIInChI=1S/C15H16N2O3S/c1-3-4-5-10-13(18)16-15-17(14(10)19)11-7-6-9(20-2)8-12(11)21-15/h6-8,18H,3-5H2,1-2H3
InChIKeyUKYZYFWYPMPTCC-UHFFFAOYSA-N
MW304.37 g/mol
LogP2.97
Rot. Bonds4

About 3-butyl-2-hydroxy-8-methoxypyrimido[2,1-b][1,3]benzothiazol-4-one

3-butyl-2-hydroxy-8-methoxypyrimido[2,1-b][1,3]benzothiazol-4-one (PubChem CID 135490257) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is 3-butyl-2-hydroxy-8-methoxypyrimido[2,1-b][1,3]benzothiazol-4-one.

Molecular Properties

Compound Name3-butyl-2-hydroxy-8-methoxypyrimido[2,1-b][1,3]benzothiazol-4-one
PubChem CID135490257
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Name3-butyl-2-hydroxy-8-methoxypyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESCCCCc1c(O)nc2sc3cc(OC)ccc3n2c1=O
InChIInChI=1S/C15H16N2O3S/c1-3-4-5-10-13(18)16-15-17(14(10)19)11-7-6-9(20-2)8-12(11)21-15/h6-8,18H,3-5H2,1-2H3
InChIKeyUKYZYFWYPMPTCC-UHFFFAOYSA-N
XLogP2.97
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-hydroxy-8-methoxypyrimido[2,1-b][1,3]benzothiazol-4-one?
The IUPAC name of 3-butyl-2-hydroxy-8-methoxypyrimido[2,1-b][1,3]benzothiazol-4-one (CID 135490257) is 3-butyl-2-hydroxy-8-methoxypyrimido[2,1-b][1,3]benzothiazol-4-one.
What is the SMILES notation for 3-butyl-2-hydroxy-8-methoxypyrimido[2,1-b][1,3]benzothiazol-4-one?
The canonical SMILES for 3-butyl-2-hydroxy-8-methoxypyrimido[2,1-b][1,3]benzothiazol-4-one is CCCCc1c(O)nc2sc3cc(OC)ccc3n2c1=O.
What is the InChIKey of 3-butyl-2-hydroxy-8-methoxypyrimido[2,1-b][1,3]benzothiazol-4-one?
The InChIKey is UKYZYFWYPMPTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-3-4-5-10-13(18)16-15-17(14(10)19)11-7-6-9(20-2)8-12(11)21-15/h6-8,18H,3-5H2,1-2H3.
What are the key properties of 3-butyl-2-hydroxy-8-methoxypyrimido[2,1-b][1,3]benzothiazol-4-one?
3-butyl-2-hydroxy-8-methoxypyrimido[2,1-b][1,3]benzothiazol-4-one has a molecular weight of 304.37 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-hydroxy-8-methoxypyrimido[2,1-b][1,3]benzothiazol-4-one is sourced from PubChem (CID 135490257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).