(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate

C19H19N3O4S2 — CID 7645402

IUPAC(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
SMILESCc1csc2nc(COC(=O)c3ccccc3SCC(=O)N(C)C)cc(=O)n12
InChIInChI=1S/C19H19N3O4S2/c1-12-10-28-19-20-13(8-16(23)22(12)19)9-26-18(25)14-6-4-5-7-15(14)27-11-17(24)21(2)3/h4-8,10H,9,11H2,1-3H3
InChIKeyCPTJCLAYRXDRII-UHFFFAOYSA-N
MW417.51 g/mol
LogP2.60
Rot. Bonds6

About (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate

(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate (PubChem CID 7645402) has the molecular formula C19H19N3O4S2 and a molecular weight of 417.51 g/mol. Its IUPAC name is (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate.

Molecular Properties

Compound Name(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
PubChem CID7645402
Molecular FormulaC19H19N3O4S2
Molecular Weight417.51 g/mol
Exact Mass417.08
IUPAC Name(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
SMILESCc1csc2nc(COC(=O)c3ccccc3SCC(=O)N(C)C)cc(=O)n12
InChIInChI=1S/C19H19N3O4S2/c1-12-10-28-19-20-13(8-16(23)22(12)19)9-26-18(25)14-6-4-5-7-15(14)27-11-17(24)21(2)3/h4-8,10H,9,11H2,1-3H3
InChIKeyCPTJCLAYRXDRII-UHFFFAOYSA-N
XLogP2.60
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 52.60
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 2-ethylsulfonylbenzoate
CID 55385559
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(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 55313384
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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 2-phenoxypropanoate
CID 20946495
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 31013317
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate
CID 46676102
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(trifluoromethyl)benzoate
CID 7860118
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-ethylsulfanylbenzoate
CID 8658536
(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 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate
CID 46640461

Frequently Asked Questions

What is the IUPAC name of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate?
The IUPAC name of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate (CID 7645402) is (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate.
What is the SMILES notation for (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate?
The canonical SMILES for (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate is Cc1csc2nc(COC(=O)c3ccccc3SCC(=O)N(C)C)cc(=O)n12.
What is the InChIKey of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate?
The InChIKey is CPTJCLAYRXDRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S2/c1-12-10-28-19-20-13(8-16(23)22(12)19)9-26-18(25)14-6-4-5-7-15(14)27-11-17(24)21(2)3/h4-8,10H,9,11H2,1-3H3.
What are the key properties of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate?
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate has a molecular weight of 417.51 g/mol, XLogP of 2.60, 6 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-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate is sourced from PubChem (CID 7645402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).