(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl propanoate

C14H16N2O3S — CID 20946531

IUPAC(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl propanoate
SMILESCCC(=O)OCc1cc(=O)n2c3c(sc2n1)CCCC3
InChIInChI=1S/C14H16N2O3S/c1-2-13(18)19-8-9-7-12(17)16-10-5-3-4-6-11(10)20-14(16)15-9/h7H,2-6,8H2,1H3
InChIKeyMIDOSQDYUAGZNC-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.09
Rot. Bonds3

About (4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl propanoate

(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl propanoate (PubChem CID 20946531) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is (4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl propanoate.

Molecular Properties

Compound Name(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl propanoate
PubChem CID20946531
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl propanoate
SMILESCCC(=O)OCc1cc(=O)n2c3c(sc2n1)CCCC3
InChIInChI=1S/C14H16N2O3S/c1-2-13(18)19-8-9-7-12(17)16-10-5-3-4-6-11(10)20-14(16)15-9/h7H,2-6,8H2,1H3
InChIKeyMIDOSQDYUAGZNC-UHFFFAOYSA-N
XLogP2.09
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl propanoate?
The IUPAC name of (4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl propanoate (CID 20946531) is (4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl propanoate.
What is the SMILES notation for (4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl propanoate?
The canonical SMILES for (4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl propanoate is CCC(=O)OCc1cc(=O)n2c3c(sc2n1)CCCC3.
What is the InChIKey of (4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl propanoate?
The InChIKey is MIDOSQDYUAGZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-2-13(18)19-8-9-7-12(17)16-10-5-3-4-6-11(10)20-14(16)15-9/h7H,2-6,8H2,1H3.
What are the key properties of (4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl propanoate?
(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl propanoate has a molecular weight of 292.36 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl propanoate is sourced from PubChem (CID 20946531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).