methyl 4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxylate

C12H8N2O3S — CID 6625369

IUPACmethyl 4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxylate
SMILESCOC(=O)c1cnc2sc3ccccc3n2c1=O
InChIInChI=1S/C12H8N2O3S/c1-17-11(16)7-6-13-12-14(10(7)15)8-4-2-3-5-9(8)18-12/h2-6H,1H3
InChIKeyLLTDBCAUTJOJHC-UHFFFAOYSA-N
MW260.27 g/mol
LogP1.70
Rot. Bonds1

About methyl 4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxylate

methyl 4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxylate (PubChem CID 6625369) has the molecular formula C12H8N2O3S and a molecular weight of 260.27 g/mol. Its IUPAC name is methyl 4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxylate
PubChem CID6625369
Molecular FormulaC12H8N2O3S
Molecular Weight260.27 g/mol
Exact Mass260.03
IUPAC Namemethyl 4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxylate
SMILESCOC(=O)c1cnc2sc3ccccc3n2c1=O
InChIInChI=1S/C12H8N2O3S/c1-17-11(16)7-6-13-12-14(10(7)15)8-4-2-3-5-9(8)18-12/h2-6H,1H3
InChIKeyLLTDBCAUTJOJHC-UHFFFAOYSA-N
XLogP1.70
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxylate?
The IUPAC name of methyl 4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxylate (CID 6625369) is methyl 4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxylate.
What is the SMILES notation for methyl 4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxylate?
The canonical SMILES for methyl 4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxylate is COC(=O)c1cnc2sc3ccccc3n2c1=O.
What is the InChIKey of methyl 4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxylate?
The InChIKey is LLTDBCAUTJOJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O3S/c1-17-11(16)7-6-13-12-14(10(7)15)8-4-2-3-5-9(8)18-12/h2-6H,1H3.
What are the key properties of methyl 4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxylate?
methyl 4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxylate has a molecular weight of 260.27 g/mol, XLogP of 1.70, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxylate is sourced from PubChem (CID 6625369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).