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

C15H18N2O3S — CID 20946532

IUPAC(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl butanoate
SMILESCCCC(=O)OCc1cc(=O)n2c3c(sc2n1)CCCC3
InChIInChI=1S/C15H18N2O3S/c1-2-5-14(19)20-9-10-8-13(18)17-11-6-3-4-7-12(11)21-15(17)16-10/h8H,2-7,9H2,1H3
InChIKeyVZBCANOHSHOOKF-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.48
Rot. Bonds4

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

(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl butanoate (PubChem CID 20946532) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is (4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl butanoate.

Molecular Properties

Compound Name(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl butanoate
PubChem CID20946532
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl butanoate
SMILESCCCC(=O)OCc1cc(=O)n2c3c(sc2n1)CCCC3
InChIInChI=1S/C15H18N2O3S/c1-2-5-14(19)20-9-10-8-13(18)17-11-6-3-4-7-12(11)21-15(17)16-10/h8H,2-7,9H2,1H3
InChIKeyVZBCANOHSHOOKF-UHFFFAOYSA-N
XLogP2.48
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.48
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 butanoate?
The IUPAC name of (4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl butanoate (CID 20946532) is (4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl butanoate.
What is the SMILES notation for (4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl butanoate?
The canonical SMILES for (4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl butanoate is CCCC(=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 butanoate?
The InChIKey is VZBCANOHSHOOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-2-5-14(19)20-9-10-8-13(18)17-11-6-3-4-7-12(11)21-15(17)16-10/h8H,2-7,9H2,1H3.
What are the key properties of (4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl butanoate?
(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl butanoate has a molecular weight of 306.39 g/mol, XLogP of 2.48, 4 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 butanoate is sourced from PubChem (CID 20946532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).