3-benzyl-8-methoxypyrimido[2,1-b][1,3]benzothiazole-2,4-dione

C18H14N2O3S — CID 2928239

IUPAC3-benzyl-8-methoxypyrimido[2,1-b][1,3]benzothiazole-2,4-dione
SMILESCOc1ccc2c(c1)SC1=NC(=O)C(Cc3ccccc3)C(=O)N12
InChIInChI=1S/C18H14N2O3S/c1-23-12-7-8-14-15(10-12)24-18-19-16(21)13(17(22)20(14)18)9-11-5-3-2-4-6-11/h2-8,10,13H,9H2,1H3
InChIKeyTZLQDAXJSITRIB-UHFFFAOYSA-N
MW338.39 g/mol
LogP2.89
Rot. Bonds3

About 3-benzyl-8-methoxypyrimido[2,1-b][1,3]benzothiazole-2,4-dione

3-benzyl-8-methoxypyrimido[2,1-b][1,3]benzothiazole-2,4-dione (PubChem CID 2928239) has the molecular formula C18H14N2O3S and a molecular weight of 338.39 g/mol. Its IUPAC name is 3-benzyl-8-methoxypyrimido[2,1-b][1,3]benzothiazole-2,4-dione.

Molecular Properties

Compound Name3-benzyl-8-methoxypyrimido[2,1-b][1,3]benzothiazole-2,4-dione
PubChem CID2928239
Molecular FormulaC18H14N2O3S
Molecular Weight338.39 g/mol
Exact Mass338.07
IUPAC Name3-benzyl-8-methoxypyrimido[2,1-b][1,3]benzothiazole-2,4-dione
SMILESCOc1ccc2c(c1)SC1=NC(=O)C(Cc3ccccc3)C(=O)N12
InChIInChI=1S/C18H14N2O3S/c1-23-12-7-8-14-15(10-12)24-18-19-16(21)13(17(22)20(14)18)9-11-5-3-2-4-6-11/h2-8,10,13H,9H2,1H3
InChIKeyTZLQDAXJSITRIB-UHFFFAOYSA-N
XLogP2.89
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(4-methoxyphenyl)-2-(methylsulfanyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
CID 1068846
3-Benzyl-8-methoxy-[1,3,5]triazino[2,1-b][1,3]benzothiazole-2,4-dione
CID 71599156
3-butyl-2-hydroxy-8-methoxy-4H-pyrimido[2,1-b][1,3]benzothiazol-4-one
CID 135490257
3-Benzyl-2-hydroxy-8-methoxypyrimido[2,1-b][1,3]benzothiazol-4-one
CID 145974730
N-(4-ethylbenzyl)-8-methoxy-4-oxo-4H-pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 16011289
8-methoxy-N-(4-methoxybenzyl)-4-oxo-4H-pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 16011293
N~3~-(2-fluorobenzyl)-8-methoxy-4-oxo-4H-pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 16011314
1-[4-(4-methoxyphenyl)-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]ethanone
CID 122190922
1-[4-(4-methoxyphenyl)-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]propan-1-one
CID 122190932
2-hydroxy-3-mesityl-8-methoxy-4H-pyrimido[2,1-b][1,3]benzothiazol-4-one
CID 135401404
(2Z)-2-benzylidene-6-methoxyimidazo[2,1-b][1,3]benzothiazol-1-one
CID 168287842
8-methoxy-2-phenyl-2-(trifluoromethyl)-2,3-dihydro-4H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one
CID 3095905

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-8-methoxypyrimido[2,1-b][1,3]benzothiazole-2,4-dione?
The IUPAC name of 3-benzyl-8-methoxypyrimido[2,1-b][1,3]benzothiazole-2,4-dione (CID 2928239) is 3-benzyl-8-methoxypyrimido[2,1-b][1,3]benzothiazole-2,4-dione.
What is the SMILES notation for 3-benzyl-8-methoxypyrimido[2,1-b][1,3]benzothiazole-2,4-dione?
The canonical SMILES for 3-benzyl-8-methoxypyrimido[2,1-b][1,3]benzothiazole-2,4-dione is COc1ccc2c(c1)SC1=NC(=O)C(Cc3ccccc3)C(=O)N12.
What is the InChIKey of 3-benzyl-8-methoxypyrimido[2,1-b][1,3]benzothiazole-2,4-dione?
The InChIKey is TZLQDAXJSITRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O3S/c1-23-12-7-8-14-15(10-12)24-18-19-16(21)13(17(22)20(14)18)9-11-5-3-2-4-6-11/h2-8,10,13H,9H2,1H3.
What are the key properties of 3-benzyl-8-methoxypyrimido[2,1-b][1,3]benzothiazole-2,4-dione?
3-benzyl-8-methoxypyrimido[2,1-b][1,3]benzothiazole-2,4-dione has a molecular weight of 338.39 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-8-methoxypyrimido[2,1-b][1,3]benzothiazole-2,4-dione is sourced from PubChem (CID 2928239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).