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

C15H18N2OS2 — CID 42951136

IUPAC2-(2-methylprop-2-enylsulfanylmethyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESC=C(C)CSCc1cc(=O)n2c3c(sc2n1)CCCC3
InChIInChI=1S/C15H18N2OS2/c1-10(2)8-19-9-11-7-14(18)17-12-5-3-4-6-13(12)20-15(17)16-11/h7H,1,3-6,8-9H2,2H3
InChIKeyPLIMBOSQNMBELJ-UHFFFAOYSA-N
MW306.46 g/mol
LogP3.44
Rot. Bonds4

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

2-(2-methylprop-2-enylsulfanylmethyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one (PubChem CID 42951136) has the molecular formula C15H18N2OS2 and a molecular weight of 306.46 g/mol. Its IUPAC name is 2-(2-methylprop-2-enylsulfanylmethyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one.

Molecular Properties

Compound Name2-(2-methylprop-2-enylsulfanylmethyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one
PubChem CID42951136
Molecular FormulaC15H18N2OS2
Molecular Weight306.46 g/mol
Exact Mass306.09
IUPAC Name2-(2-methylprop-2-enylsulfanylmethyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESC=C(C)CSCc1cc(=O)n2c3c(sc2n1)CCCC3
InChIInChI=1S/C15H18N2OS2/c1-10(2)8-19-9-11-7-14(18)17-12-5-3-4-6-13(12)20-15(17)16-11/h7H,1,3-6,8-9H2,2H3
InChIKeyPLIMBOSQNMBELJ-UHFFFAOYSA-N
XLogP3.44
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.46
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-(2-methylprop-2-enylsulfanylmethyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enylsulfanylmethyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one?
The IUPAC name of 2-(2-methylprop-2-enylsulfanylmethyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one (CID 42951136) is 2-(2-methylprop-2-enylsulfanylmethyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one.
What is the SMILES notation for 2-(2-methylprop-2-enylsulfanylmethyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one?
The canonical SMILES for 2-(2-methylprop-2-enylsulfanylmethyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one is C=C(C)CSCc1cc(=O)n2c3c(sc2n1)CCCC3.
What is the InChIKey of 2-(2-methylprop-2-enylsulfanylmethyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one?
The InChIKey is PLIMBOSQNMBELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2OS2/c1-10(2)8-19-9-11-7-14(18)17-12-5-3-4-6-13(12)20-15(17)16-11/h7H,1,3-6,8-9H2,2H3.
What are the key properties of 2-(2-methylprop-2-enylsulfanylmethyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one?
2-(2-methylprop-2-enylsulfanylmethyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one has a molecular weight of 306.46 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enylsulfanylmethyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one is sourced from PubChem (CID 42951136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).