(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[(4-fluorophenyl)sulfamoyl]benzoate

C21H16FN3O5S2 — CID 55373889

IUPAC(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[(4-fluorophenyl)sulfamoyl]benzoate
SMILESCc1csc2nc(COC(=O)c3cccc(S(=O)(=O)Nc4ccc(F)cc4)c3)cc(=O)n12
InChIInChI=1S/C21H16FN3O5S2/c1-13-12-31-21-23-17(10-19(26)25(13)21)11-30-20(27)14-3-2-4-18(9-14)32(28,29)24-16-7-5-15(22)6-8-16/h2-10,12,24H,11H2,1H3
InChIKeyQYVCPGACGAGDTQ-UHFFFAOYSA-N
MW473.51 g/mol
LogP3.36
Rot. Bonds6

About (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[(4-fluorophenyl)sulfamoyl]benzoate

(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[(4-fluorophenyl)sulfamoyl]benzoate (PubChem CID 55373889) has the molecular formula C21H16FN3O5S2 and a molecular weight of 473.51 g/mol. Its IUPAC name is (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[(4-fluorophenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[(4-fluorophenyl)sulfamoyl]benzoate
PubChem CID55373889
Molecular FormulaC21H16FN3O5S2
Molecular Weight473.51 g/mol
Exact Mass473.05
IUPAC Name(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[(4-fluorophenyl)sulfamoyl]benzoate
SMILESCc1csc2nc(COC(=O)c3cccc(S(=O)(=O)Nc4ccc(F)cc4)c3)cc(=O)n12
InChIInChI=1S/C21H16FN3O5S2/c1-13-12-31-21-23-17(10-19(26)25(13)21)11-30-20(27)14-3-2-4-18(9-14)32(28,29)24-16-7-5-15(22)6-8-16/h2-10,12,24H,11H2,1H3
InChIKeyQYVCPGACGAGDTQ-UHFFFAOYSA-N
XLogP3.36
TPSA106.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.51
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(trifluoromethyl)benzoate
CID 7860118
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(3-fluorobenzoyl)amino]benzoate
CID 46343476
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[ethyl(phenyl)sulfamoyl]benzoate
CID 42986329
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3,4-dimethylbenzoate
CID 7382179
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 42901298
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[(2-methoxybenzoyl)amino]benzoate
CID 46343496
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(3-methoxybenzoyl)amino]benzoate
CID 46343471
(2-phenyl-1,3-thiazol-4-yl)methyl 3-[(4-methylphenyl)sulfamoyl]benzoate
CID 25039398
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(2-cyanoacetyl)amino]benzoate
CID 42901072
[2-oxo-2-(pentan-3-ylamino)ethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 2584155
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-ethylsulfonylbenzoate
CID 55385559
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(methylsulfamoyl)benzoate
CID 3441747

Frequently Asked Questions

What is the IUPAC name of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[(4-fluorophenyl)sulfamoyl]benzoate?
The IUPAC name of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[(4-fluorophenyl)sulfamoyl]benzoate (CID 55373889) is (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[(4-fluorophenyl)sulfamoyl]benzoate.
What is the SMILES notation for (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[(4-fluorophenyl)sulfamoyl]benzoate?
The canonical SMILES for (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[(4-fluorophenyl)sulfamoyl]benzoate is Cc1csc2nc(COC(=O)c3cccc(S(=O)(=O)Nc4ccc(F)cc4)c3)cc(=O)n12.
What is the InChIKey of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[(4-fluorophenyl)sulfamoyl]benzoate?
The InChIKey is QYVCPGACGAGDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O5S2/c1-13-12-31-21-23-17(10-19(26)25(13)21)11-30-20(27)14-3-2-4-18(9-14)32(28,29)24-16-7-5-15(22)6-8-16/h2-10,12,24H,11H2,1H3.
What are the key properties of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[(4-fluorophenyl)sulfamoyl]benzoate?
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[(4-fluorophenyl)sulfamoyl]benzoate has a molecular weight of 473.51 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[(4-fluorophenyl)sulfamoyl]benzoate is sourced from PubChem (CID 55373889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).