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

C22H18N2O4S — CID 2500402

IUPAC(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(3-methylphenyl)methoxy]benzoate
SMILESCc1cccc(COc2ccccc2C(=O)OCc2cc(=O)n3ccsc3n2)c1
InChIInChI=1S/C22H18N2O4S/c1-15-5-4-6-16(11-15)13-27-19-8-3-2-7-18(19)21(26)28-14-17-12-20(25)24-9-10-29-22(24)23-17/h2-12H,13-14H2,1H3
InChIKeyUMECDZIZZHLNDG-UHFFFAOYSA-N
MW406.46 g/mol
LogP4.00
Rot. Bonds6

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

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(3-methylphenyl)methoxy]benzoate (PubChem CID 2500402) has the molecular formula C22H18N2O4S and a molecular weight of 406.46 g/mol. Its IUPAC name is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(3-methylphenyl)methoxy]benzoate.

Molecular Properties

Compound Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(3-methylphenyl)methoxy]benzoate
PubChem CID2500402
Molecular FormulaC22H18N2O4S
Molecular Weight406.46 g/mol
Exact Mass406.10
IUPAC Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(3-methylphenyl)methoxy]benzoate
SMILESCc1cccc(COc2ccccc2C(=O)OCc2cc(=O)n3ccsc3n2)c1
InChIInChI=1S/C22H18N2O4S/c1-15-5-4-6-16(11-15)13-27-19-8-3-2-7-18(19)21(26)28-14-17-12-20(25)24-9-10-29-22(24)23-17/h2-12H,13-14H2,1H3
InChIKeyUMECDZIZZHLNDG-UHFFFAOYSA-N
XLogP4.00
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 2440425
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CID 7841742
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CID 7850537
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CID 2471852
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Frequently Asked Questions

What is the IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(3-methylphenyl)methoxy]benzoate?
The IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(3-methylphenyl)methoxy]benzoate (CID 2500402) is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(3-methylphenyl)methoxy]benzoate.
What is the SMILES notation for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(3-methylphenyl)methoxy]benzoate?
The canonical SMILES for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(3-methylphenyl)methoxy]benzoate is Cc1cccc(COc2ccccc2C(=O)OCc2cc(=O)n3ccsc3n2)c1.
What is the InChIKey of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(3-methylphenyl)methoxy]benzoate?
The InChIKey is UMECDZIZZHLNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O4S/c1-15-5-4-6-16(11-15)13-27-19-8-3-2-7-18(19)21(26)28-14-17-12-20(25)24-9-10-29-22(24)23-17/h2-12H,13-14H2,1H3.
What are the key properties of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(3-methylphenyl)methoxy]benzoate?
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(3-methylphenyl)methoxy]benzoate has a molecular weight of 406.46 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(3-methylphenyl)methoxy]benzoate is sourced from PubChem (CID 2500402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).