(3R)-1-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-5-ium-3-ol

C11H13N2OS+ — CID 844003

IUPAC(3R)-1-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-5-ium-3-ol
SMILESCN1C[C@@H](O)C[n+]2c1sc1ccccc12
InChIInChI=1S/C11H13N2OS/c1-12-6-8(14)7-13-9-4-2-3-5-10(9)15-11(12)13/h2-5,8,14H,6-7H2,1H3/q+1/t8-/m1/s1
InChIKeyHHHJPHULBIHKDD-MRVPVSSYSA-N
MW221.31 g/mol
LogP1.00
Rot. Bonds

About (3R)-1-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-5-ium-3-ol

(3R)-1-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-5-ium-3-ol (PubChem CID 844003) has the molecular formula C11H13N2OS+ and a molecular weight of 221.31 g/mol. Its IUPAC name is (3R)-1-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-5-ium-3-ol.

Molecular Properties

Compound Name(3R)-1-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-5-ium-3-ol
PubChem CID844003
Molecular FormulaC11H13N2OS+
Molecular Weight221.31 g/mol
Exact Mass221.07
IUPAC Name(3R)-1-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-5-ium-3-ol
SMILESCN1C[C@@H](O)C[n+]2c1sc1ccccc12
InChIInChI=1S/C11H13N2OS/c1-12-6-8(14)7-13-9-4-2-3-5-10(9)15-11(12)13/h2-5,8,14H,6-7H2,1H3/q+1/t8-/m1/s1
InChIKeyHHHJPHULBIHKDD-MRVPVSSYSA-N
XLogP1.00
TPSA27.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.31
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (3R)-1-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-5-ium-3-ol with MolForge

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

Launch Full Analysis

Related Compounds

3-bromo-3,4-dihydro-2H-[1,3]thiazino[2,3-b][1,3]benzothiazol-5-ium;bromide;hydrobromide
CID 51056960
2-methyl-3-oxido-1,3-benzothiazol-3-ium
CID 13285743
(3-hydroxyazetidin-1-yl)-(3-methyl-1-benzothiophen-2-yl)methanone
CID 63106231
2-cyclopentyl-3-methyl-1,3-benzothiazol-3-ium
CID 11438516
iodanium 3-methyl-1,3-benzothiazol-3-ium
CID 172825458
2,3-dimethyl-1,3-benzothiazol-3-ium;hydroiodide
CID 126959882
phenothiazin-10-ium 10-oxide
CID 91112491
(3-hydroxypyrrolidin-1-yl)-(3-methyl-1-benzothiophen-2-yl)methanone
CID 62916236
3-(1,3-benzothiazol-2-yl)-4-hydroxy-1-methylimidazolidin-2-one
CID 70624053
1,3-dimethyl-N-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]benzimidazol-2-imine perchlorate
CID 87071233
8,11-dithia-1-azoniatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaene
CID 59824643
2-piperazin-1-yl-3-piperidin-1-yl-1,3-benzothiazol-3-ium
CID 154150742

Frequently Asked Questions

What is the IUPAC name of (3R)-1-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-5-ium-3-ol?
The IUPAC name of (3R)-1-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-5-ium-3-ol (CID 844003) is (3R)-1-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-5-ium-3-ol.
What is the SMILES notation for (3R)-1-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-5-ium-3-ol?
The canonical SMILES for (3R)-1-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-5-ium-3-ol is CN1C[C@@H](O)C[n+]2c1sc1ccccc12.
What is the InChIKey of (3R)-1-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-5-ium-3-ol?
The InChIKey is HHHJPHULBIHKDD-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H13N2OS/c1-12-6-8(14)7-13-9-4-2-3-5-10(9)15-11(12)13/h2-5,8,14H,6-7H2,1H3/q+1/t8-/m1/s1.
What are the key properties of (3R)-1-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-5-ium-3-ol?
(3R)-1-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-5-ium-3-ol has a molecular weight of 221.31 g/mol, XLogP of 1.00, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-5-ium-3-ol is sourced from PubChem (CID 844003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).