2-(chloromethyl)pyrimido[2,1-b][1,3]benzothiazol-4-one

C11H7ClN2OS — CID 2111478

IUPAC2-(chloromethyl)pyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESO=c1cc(CCl)nc2sc3ccccc3n12
InChIInChI=1S/C11H7ClN2OS/c12-6-7-5-10(15)14-8-3-1-2-4-9(8)16-11(14)13-7/h1-5H,6H2
InChIKeyJUDOZXZVWBCGSJ-UHFFFAOYSA-N
MW250.71 g/mol
LogP2.65
Rot. Bonds1

About 2-(chloromethyl)pyrimido[2,1-b][1,3]benzothiazol-4-one

2-(chloromethyl)pyrimido[2,1-b][1,3]benzothiazol-4-one (PubChem CID 2111478) has the molecular formula C11H7ClN2OS and a molecular weight of 250.71 g/mol. Its IUPAC name is 2-(chloromethyl)pyrimido[2,1-b][1,3]benzothiazol-4-one.

Molecular Properties

Compound Name2-(chloromethyl)pyrimido[2,1-b][1,3]benzothiazol-4-one
PubChem CID2111478
Molecular FormulaC11H7ClN2OS
Molecular Weight250.71 g/mol
Exact Mass250.00
IUPAC Name2-(chloromethyl)pyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESO=c1cc(CCl)nc2sc3ccccc3n12
InChIInChI=1S/C11H7ClN2OS/c12-6-7-5-10(15)14-8-3-1-2-4-9(8)16-11(14)13-7/h1-5H,6H2
InChIKeyJUDOZXZVWBCGSJ-UHFFFAOYSA-N
XLogP2.65
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.71
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)pyrimido[2,1-b][1,3]benzothiazol-4-one?
The IUPAC name of 2-(chloromethyl)pyrimido[2,1-b][1,3]benzothiazol-4-one (CID 2111478) is 2-(chloromethyl)pyrimido[2,1-b][1,3]benzothiazol-4-one.
What is the SMILES notation for 2-(chloromethyl)pyrimido[2,1-b][1,3]benzothiazol-4-one?
The canonical SMILES for 2-(chloromethyl)pyrimido[2,1-b][1,3]benzothiazol-4-one is O=c1cc(CCl)nc2sc3ccccc3n12.
What is the InChIKey of 2-(chloromethyl)pyrimido[2,1-b][1,3]benzothiazol-4-one?
The InChIKey is JUDOZXZVWBCGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClN2OS/c12-6-7-5-10(15)14-8-3-1-2-4-9(8)16-11(14)13-7/h1-5H,6H2.
What are the key properties of 2-(chloromethyl)pyrimido[2,1-b][1,3]benzothiazol-4-one?
2-(chloromethyl)pyrimido[2,1-b][1,3]benzothiazol-4-one has a molecular weight of 250.71 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)pyrimido[2,1-b][1,3]benzothiazol-4-one is sourced from PubChem (CID 2111478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).