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

C18H14N2O3S — CID 806264

IUPAC(3S)-3-benzyl-8-methoxypyrimido[2,1-b][1,3]benzothiazole-2,4-dione
SMILESCOc1ccc2c(c1)SC1=NC(=O)[C@H](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/t13-/m0/s1
InChIKeyTZLQDAXJSITRIB-ZDUSSCGKSA-N
MW338.39 g/mol
LogP2.89
Rot. Bonds3

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

(3S)-3-benzyl-8-methoxypyrimido[2,1-b][1,3]benzothiazole-2,4-dione (PubChem CID 806264) has the molecular formula C18H14N2O3S and a molecular weight of 338.39 g/mol. Its IUPAC name is (3S)-3-benzyl-8-methoxypyrimido[2,1-b][1,3]benzothiazole-2,4-dione.

Molecular Properties

Compound Name(3S)-3-benzyl-8-methoxypyrimido[2,1-b][1,3]benzothiazole-2,4-dione
PubChem CID806264
Molecular FormulaC18H14N2O3S
Molecular Weight338.39 g/mol
Exact Mass338.07
IUPAC Name(3S)-3-benzyl-8-methoxypyrimido[2,1-b][1,3]benzothiazole-2,4-dione
SMILESCOc1ccc2c(c1)SC1=NC(=O)[C@H](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/t13-/m0/s1
InChIKeyTZLQDAXJSITRIB-ZDUSSCGKSA-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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Frequently Asked Questions

What is the IUPAC name of (3S)-3-benzyl-8-methoxypyrimido[2,1-b][1,3]benzothiazole-2,4-dione?
The IUPAC name of (3S)-3-benzyl-8-methoxypyrimido[2,1-b][1,3]benzothiazole-2,4-dione (CID 806264) is (3S)-3-benzyl-8-methoxypyrimido[2,1-b][1,3]benzothiazole-2,4-dione.
What is the SMILES notation for (3S)-3-benzyl-8-methoxypyrimido[2,1-b][1,3]benzothiazole-2,4-dione?
The canonical SMILES for (3S)-3-benzyl-8-methoxypyrimido[2,1-b][1,3]benzothiazole-2,4-dione is COc1ccc2c(c1)SC1=NC(=O)[C@H](Cc3ccccc3)C(=O)N12.
What is the InChIKey of (3S)-3-benzyl-8-methoxypyrimido[2,1-b][1,3]benzothiazole-2,4-dione?
The InChIKey is TZLQDAXJSITRIB-ZDUSSCGKSA-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/t13-/m0/s1.
What are the key properties of (3S)-3-benzyl-8-methoxypyrimido[2,1-b][1,3]benzothiazole-2,4-dione?
(3S)-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 (3S)-3-benzyl-8-methoxypyrimido[2,1-b][1,3]benzothiazole-2,4-dione is sourced from PubChem (CID 806264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).