(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-chloro-5-(diethylsulfamoyl)benzoate

C19H20ClN3O5S2 — CID 42986285

IUPAC(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-chloro-5-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)OCc2cc(=O)n3c(C)csc3n2)c1
InChIInChI=1S/C19H20ClN3O5S2/c1-4-22(5-2)30(26,27)14-6-7-16(20)15(9-14)18(25)28-10-13-8-17(24)23-12(3)11-29-19(23)21-13/h6-9,11H,4-5,10H2,1-3H3
InChIKeyYZDVRCKOCPARCZ-UHFFFAOYSA-N
MW469.97 g/mol
LogP3.11
Rot. Bonds7

About (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-chloro-5-(diethylsulfamoyl)benzoate

(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-chloro-5-(diethylsulfamoyl)benzoate (PubChem CID 42986285) has the molecular formula C19H20ClN3O5S2 and a molecular weight of 469.97 g/mol. Its IUPAC name is (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-chloro-5-(diethylsulfamoyl)benzoate.

Molecular Properties

Compound Name(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-chloro-5-(diethylsulfamoyl)benzoate
PubChem CID42986285
Molecular FormulaC19H20ClN3O5S2
Molecular Weight469.97 g/mol
Exact Mass469.05
IUPAC Name(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-chloro-5-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)OCc2cc(=O)n3c(C)csc3n2)c1
InChIInChI=1S/C19H20ClN3O5S2/c1-4-22(5-2)30(26,27)14-6-7-16(20)15(9-14)18(25)28-10-13-8-17(24)23-12(3)11-29-19(23)21-13/h6-9,11H,4-5,10H2,1-3H3
InChIKeyYZDVRCKOCPARCZ-UHFFFAOYSA-N
XLogP3.11
TPSA98.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.97
LogP ≤ 53.11
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 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate
CID 55463601
(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 2-ethylsulfonylbenzoate
CID 55385559
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[ethyl(phenyl)sulfamoyl]benzoate
CID 42986329
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 4986960
(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 (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 55926545
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 7168699
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate
CID 5139327
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(2-chloro-5-methylphenoxy)acetate
CID 7234792
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 7645402
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 55313384

Frequently Asked Questions

What is the IUPAC name of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-chloro-5-(diethylsulfamoyl)benzoate?
The IUPAC name of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-chloro-5-(diethylsulfamoyl)benzoate (CID 42986285) is (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-chloro-5-(diethylsulfamoyl)benzoate.
What is the SMILES notation for (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-chloro-5-(diethylsulfamoyl)benzoate?
The canonical SMILES for (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-chloro-5-(diethylsulfamoyl)benzoate is CCN(CC)S(=O)(=O)c1ccc(Cl)c(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 2-chloro-5-(diethylsulfamoyl)benzoate?
The InChIKey is YZDVRCKOCPARCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O5S2/c1-4-22(5-2)30(26,27)14-6-7-16(20)15(9-14)18(25)28-10-13-8-17(24)23-12(3)11-29-19(23)21-13/h6-9,11H,4-5,10H2,1-3H3.
What are the key properties of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-chloro-5-(diethylsulfamoyl)benzoate?
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-chloro-5-(diethylsulfamoyl)benzoate has a molecular weight of 469.97 g/mol, XLogP of 3.11, 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 2-chloro-5-(diethylsulfamoyl)benzoate is sourced from PubChem (CID 42986285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).