2-methylsulfanyl-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one

C11H12N2OS2 — CID 141289550

IUPAC2-methylsulfanyl-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESCSc1cc(=O)n2c3c(sc2n1)CCCC3
InChIInChI=1S/C11H12N2OS2/c1-15-9-6-10(14)13-7-4-2-3-5-8(7)16-11(13)12-9/h6H,2-5H2,1H3
InChIKeyNUASRXSVJXUDBP-UHFFFAOYSA-N
MW252.36 g/mol
LogP2.36
Rot. Bonds1

About 2-methylsulfanyl-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one

2-methylsulfanyl-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one (PubChem CID 141289550) has the molecular formula C11H12N2OS2 and a molecular weight of 252.36 g/mol. Its IUPAC name is 2-methylsulfanyl-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one.

Molecular Properties

Compound Name2-methylsulfanyl-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one
PubChem CID141289550
Molecular FormulaC11H12N2OS2
Molecular Weight252.36 g/mol
Exact Mass252.04
IUPAC Name2-methylsulfanyl-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESCSc1cc(=O)n2c3c(sc2n1)CCCC3
InChIInChI=1S/C11H12N2OS2/c1-15-9-6-10(14)13-7-4-2-3-5-8(7)16-11(13)12-9/h6H,2-5H2,1H3
InChIKeyNUASRXSVJXUDBP-UHFFFAOYSA-N
XLogP2.36
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one?
The IUPAC name of 2-methylsulfanyl-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one (CID 141289550) is 2-methylsulfanyl-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one.
What is the SMILES notation for 2-methylsulfanyl-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one?
The canonical SMILES for 2-methylsulfanyl-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one is CSc1cc(=O)n2c3c(sc2n1)CCCC3.
What is the InChIKey of 2-methylsulfanyl-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one?
The InChIKey is NUASRXSVJXUDBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2OS2/c1-15-9-6-10(14)13-7-4-2-3-5-8(7)16-11(13)12-9/h6H,2-5H2,1H3.
What are the key properties of 2-methylsulfanyl-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one?
2-methylsulfanyl-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one has a molecular weight of 252.36 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one is sourced from PubChem (CID 141289550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).