2-[chloro(difluoro)methyl]-8-methylpyrimido[2,1-b][1,3]benzothiazol-4-one

C12H7ClF2N2OS — CID 10756666

IUPAC2-[chloro(difluoro)methyl]-8-methylpyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESCc1ccc2c(c1)sc1nc(C(F)(F)Cl)cc(=O)n12
InChIInChI=1S/C12H7ClF2N2OS/c1-6-2-3-7-8(4-6)19-11-16-9(12(13,14)15)5-10(18)17(7)11/h2-5H,1H3
InChIKeyQPXMGJYWOWENMB-UHFFFAOYSA-N
MW300.72 g/mol
LogP3.51
Rot. Bonds1

About 2-[chloro(difluoro)methyl]-8-methylpyrimido[2,1-b][1,3]benzothiazol-4-one

2-[chloro(difluoro)methyl]-8-methylpyrimido[2,1-b][1,3]benzothiazol-4-one (PubChem CID 10756666) has the molecular formula C12H7ClF2N2OS and a molecular weight of 300.72 g/mol. Its IUPAC name is 2-[chloro(difluoro)methyl]-8-methylpyrimido[2,1-b][1,3]benzothiazol-4-one.

Molecular Properties

Compound Name2-[chloro(difluoro)methyl]-8-methylpyrimido[2,1-b][1,3]benzothiazol-4-one
PubChem CID10756666
Molecular FormulaC12H7ClF2N2OS
Molecular Weight300.72 g/mol
Exact Mass299.99
IUPAC Name2-[chloro(difluoro)methyl]-8-methylpyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESCc1ccc2c(c1)sc1nc(C(F)(F)Cl)cc(=O)n12
InChIInChI=1S/C12H7ClF2N2OS/c1-6-2-3-7-8(4-6)19-11-16-9(12(13,14)15)5-10(18)17(7)11/h2-5H,1H3
InChIKeyQPXMGJYWOWENMB-UHFFFAOYSA-N
XLogP3.51
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.72
LogP ≤ 53.51
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-[chloro(difluoro)methyl]-8-methylpyrimido[2,1-b][1,3]benzothiazol-4-one?
The IUPAC name of 2-[chloro(difluoro)methyl]-8-methylpyrimido[2,1-b][1,3]benzothiazol-4-one (CID 10756666) is 2-[chloro(difluoro)methyl]-8-methylpyrimido[2,1-b][1,3]benzothiazol-4-one.
What is the SMILES notation for 2-[chloro(difluoro)methyl]-8-methylpyrimido[2,1-b][1,3]benzothiazol-4-one?
The canonical SMILES for 2-[chloro(difluoro)methyl]-8-methylpyrimido[2,1-b][1,3]benzothiazol-4-one is Cc1ccc2c(c1)sc1nc(C(F)(F)Cl)cc(=O)n12.
What is the InChIKey of 2-[chloro(difluoro)methyl]-8-methylpyrimido[2,1-b][1,3]benzothiazol-4-one?
The InChIKey is QPXMGJYWOWENMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClF2N2OS/c1-6-2-3-7-8(4-6)19-11-16-9(12(13,14)15)5-10(18)17(7)11/h2-5H,1H3.
What are the key properties of 2-[chloro(difluoro)methyl]-8-methylpyrimido[2,1-b][1,3]benzothiazol-4-one?
2-[chloro(difluoro)methyl]-8-methylpyrimido[2,1-b][1,3]benzothiazol-4-one has a molecular weight of 300.72 g/mol, XLogP of 3.51, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro(difluoro)methyl]-8-methylpyrimido[2,1-b][1,3]benzothiazol-4-one is sourced from PubChem (CID 10756666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).