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

C23H21N3O5S2 — CID 42986329

IUPAC(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[ethyl(phenyl)sulfamoyl]benzoate
SMILESCCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCc2cc(=O)n3c(C)csc3n2)c1
InChIInChI=1S/C23H21N3O5S2/c1-3-25(19-9-5-4-6-10-19)33(29,30)20-11-7-8-17(12-20)22(28)31-14-18-13-21(27)26-16(2)15-32-23(26)24-18/h4-13,15H,3,14H2,1-2H3
InChIKeyZYTBBLROEWEIMN-UHFFFAOYSA-N
MW483.57 g/mol
LogP3.64
Rot. Bonds7

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

(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[ethyl(phenyl)sulfamoyl]benzoate (PubChem CID 42986329) has the molecular formula C23H21N3O5S2 and a molecular weight of 483.57 g/mol. Its IUPAC name is (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[ethyl(phenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[ethyl(phenyl)sulfamoyl]benzoate
PubChem CID42986329
Molecular FormulaC23H21N3O5S2
Molecular Weight483.57 g/mol
Exact Mass483.09
IUPAC Name(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[ethyl(phenyl)sulfamoyl]benzoate
SMILESCCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCc2cc(=O)n3c(C)csc3n2)c1
InChIInChI=1S/C23H21N3O5S2/c1-3-25(19-9-5-4-6-10-19)33(29,30)20-11-7-8-17(12-20)22(28)31-14-18-13-21(27)26-16(2)15-32-23(26)24-18/h4-13,15H,3,14H2,1-2H3
InChIKeyZYTBBLROEWEIMN-UHFFFAOYSA-N
XLogP3.64
TPSA98.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 53.64
H-Bond Donors ≤ 50
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 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 42901298
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 55373889
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3-[ethyl(phenyl)sulfamoyl]benzoate
CID 55315496
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate
CID 55463601
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-chloro-5-(diethylsulfamoyl)benzoate
CID 42986285
(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 2-ethylsulfonylbenzoate
CID 55385559
(2-methyl-1,3-thiazol-4-yl)methyl 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2577675
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate
CID 55466832
(2-oxo-2-pyrrolidin-1-ylethyl) 3-[ethyl(phenyl)sulfamoyl]benzoate
CID 18073914
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[(2-methoxybenzoyl)amino]benzoate
CID 46343496

Frequently Asked Questions

What is the IUPAC name of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[ethyl(phenyl)sulfamoyl]benzoate?
The IUPAC name of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[ethyl(phenyl)sulfamoyl]benzoate (CID 42986329) is (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[ethyl(phenyl)sulfamoyl]benzoate.
What is the SMILES notation for (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[ethyl(phenyl)sulfamoyl]benzoate?
The canonical SMILES for (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[ethyl(phenyl)sulfamoyl]benzoate is CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCc2cc(=O)n3c(C)csc3n2)c1.
What is the InChIKey of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[ethyl(phenyl)sulfamoyl]benzoate?
The InChIKey is ZYTBBLROEWEIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5S2/c1-3-25(19-9-5-4-6-10-19)33(29,30)20-11-7-8-17(12-20)22(28)31-14-18-13-21(27)26-16(2)15-32-23(26)24-18/h4-13,15H,3,14H2,1-2H3.
What are the key properties of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[ethyl(phenyl)sulfamoyl]benzoate?
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[ethyl(phenyl)sulfamoyl]benzoate has a molecular weight of 483.57 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 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-[ethyl(phenyl)sulfamoyl]benzoate is sourced from PubChem (CID 42986329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).