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

C17H22N2OS2 — CID 8858797

IUPAC2-(cyclohexylsulfanylmethyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESO=c1cc(CSC2CCCCC2)nc2sc3c(n12)CCCC3
InChIInChI=1S/C17H22N2OS2/c20-16-10-12(11-21-13-6-2-1-3-7-13)18-17-19(16)14-8-4-5-9-15(14)22-17/h10,13H,1-9,11H2
InChIKeyXXSKYYXWEIPOLS-UHFFFAOYSA-N
MW334.51 g/mol
LogP4.20
Rot. Bonds3

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

2-(cyclohexylsulfanylmethyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one (PubChem CID 8858797) has the molecular formula C17H22N2OS2 and a molecular weight of 334.51 g/mol. Its IUPAC name is 2-(cyclohexylsulfanylmethyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one.

Molecular Properties

Compound Name2-(cyclohexylsulfanylmethyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one
PubChem CID8858797
Molecular FormulaC17H22N2OS2
Molecular Weight334.51 g/mol
Exact Mass334.12
IUPAC Name2-(cyclohexylsulfanylmethyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESO=c1cc(CSC2CCCCC2)nc2sc3c(n12)CCCC3
InChIInChI=1S/C17H22N2OS2/c20-16-10-12(11-21-13-6-2-1-3-7-13)18-17-19(16)14-8-4-5-9-15(14)22-17/h10,13H,1-9,11H2
InChIKeyXXSKYYXWEIPOLS-UHFFFAOYSA-N
XLogP4.20
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.51
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylsulfanylmethyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one?
The IUPAC name of 2-(cyclohexylsulfanylmethyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one (CID 8858797) is 2-(cyclohexylsulfanylmethyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one.
What is the SMILES notation for 2-(cyclohexylsulfanylmethyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one?
The canonical SMILES for 2-(cyclohexylsulfanylmethyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one is O=c1cc(CSC2CCCCC2)nc2sc3c(n12)CCCC3.
What is the InChIKey of 2-(cyclohexylsulfanylmethyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one?
The InChIKey is XXSKYYXWEIPOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2OS2/c20-16-10-12(11-21-13-6-2-1-3-7-13)18-17-19(16)14-8-4-5-9-15(14)22-17/h10,13H,1-9,11H2.
What are the key properties of 2-(cyclohexylsulfanylmethyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one?
2-(cyclohexylsulfanylmethyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one has a molecular weight of 334.51 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylsulfanylmethyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one is sourced from PubChem (CID 8858797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).