(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate

C21H19N3O6S — CID 42986506

IUPAC(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCOCCCN1C(=O)c2ccc(C(=O)OCc3cc(=O)n4c(C)csc4n3)cc2C1=O
InChIInChI=1S/C21H19N3O6S/c1-12-11-31-21-22-14(9-17(25)24(12)21)10-30-20(28)13-4-5-15-16(8-13)19(27)23(18(15)26)6-3-7-29-2/h4-5,8-9,11H,3,6-7,10H2,1-2H3
InChIKeyLOSIIHRGAQHQDS-UHFFFAOYSA-N
MW441.47 g/mol
LogP2.05
Rot. Bonds7

About (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate

(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 42986506) has the molecular formula C21H19N3O6S and a molecular weight of 441.47 g/mol. Its IUPAC name is (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID42986506
Molecular FormulaC21H19N3O6S
Molecular Weight441.47 g/mol
Exact Mass441.10
IUPAC Name(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCOCCCN1C(=O)c2ccc(C(=O)OCc3cc(=O)n4c(C)csc4n3)cc2C1=O
InChIInChI=1S/C21H19N3O6S/c1-12-11-31-21-22-14(9-17(25)24(12)21)10-30-20(28)13-4-5-15-16(8-13)19(27)23(18(15)26)6-3-7-29-2/h4-5,8-9,11H,3,6-7,10H2,1-2H3
InChIKeyLOSIIHRGAQHQDS-UHFFFAOYSA-N
XLogP2.05
TPSA107.28 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7359861
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3,4-dimethylbenzoate
CID 7382179
(4-carbamoylphenyl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 26962004
(2-methylphenyl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 7738451
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-methyl-3-nitrobenzoate
CID 47004267
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-methoxy-3-nitrobenzoate
CID 7785892
(4-cyanophenyl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 2687440
(3-carbamoylphenyl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 55634608
(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-methoxybenzoyl)amino]benzoate
CID 46343471
N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
CID 108750653
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(2-cyanoacetyl)amino]benzoate
CID 42901072

Frequently Asked Questions

What is the IUPAC name of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate (CID 42986506) is (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate is COCCCN1C(=O)c2ccc(C(=O)OCc3cc(=O)n4c(C)csc4n3)cc2C1=O.
What is the InChIKey of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is LOSIIHRGAQHQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O6S/c1-12-11-31-21-22-14(9-17(25)24(12)21)10-30-20(28)13-4-5-15-16(8-13)19(27)23(18(15)26)6-3-7-29-2/h4-5,8-9,11H,3,6-7,10H2,1-2H3.
What are the key properties of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate?
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 441.47 g/mol, XLogP of 2.05, 7 rotatable bonds, 0 hydrogen bond donors, and 9 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-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 42986506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).