(3-Methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-fluoro-4-methoxybenzoate

C16H13FN2O4S — CID 7991843

IUPAC(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-fluoro-4-methoxybenzoate
SMILESCC1=CSC2=NC(=CC(=O)N12)COC(=O)C3=CC(=C(C=C3)OC)F
InChIInChI=1S/C16H13FN2O4S/c1-9-8-24-16-18-11(6-14(20)19(9)16)7-23-15(21)10-3-4-13(22-2)12(17)5-10/h3-6,8H,7H2,1-2H3
InChIKeyXDARZTBAYIMBJX-UHFFFAOYSA-N
MW348.40 g/mol
LogP2.00
Rot. Bonds5

About (3-Methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-fluoro-4-methoxybenzoate

(3-Methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-fluoro-4-methoxybenzoate (PubChem CID 7991843) has the molecular formula C16H13FN2O4S and a molecular weight of 348.40 g/mol. Its IUPAC name is (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-fluoro-4-methoxybenzoate.

Molecular Properties

Compound Name(3-Methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-fluoro-4-methoxybenzoate
PubChem CID7991843
Molecular FormulaC16H13FN2O4S
Molecular Weight348.40 g/mol
Exact Mass348.06
IUPAC Name(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-fluoro-4-methoxybenzoate
SMILESCC1=CSC2=NC(=CC(=O)N12)COC(=O)C3=CC(=C(C=C3)OC)F
InChIInChI=1S/C16H13FN2O4S/c1-9-8-24-16-18-11(6-14(20)19(9)16)7-23-15(21)10-3-4-13(22-2)12(17)5-10/h3-6,8H,7H2,1-2H3
InChIKeyXDARZTBAYIMBJX-UHFFFAOYSA-N
XLogP2.00
TPSA93.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity646

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3-Methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-ethoxy-4-methoxybenzoate
CID 7906517
(5-Oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-fluoro-4-methoxybenzoate
CID 7991588
Methyl 4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methoxy]benzoate
CID 2495626
7-[(4-Acetylphenoxy)methyl]-5-thiazolo[3,2-a]pyrimidinone
CID 2621404
(3-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-methoxybenzoate
CID 7485680
(5-Oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-methoxy-4-propan-2-yloxybenzoate
CID 8934227
(2-cyclopropyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-ethoxybenzoate
CID 16026759
{2-Methyl-5-oxo-5H-[1,3]thiazolo[3,2-A]pyrimidin-7-YL}methyl 4-ethoxybenzoate
CID 16026816
(5-Oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(difluoromethoxy)benzoate
CID 5169602
{3-Methyl-5-oxo-5H-[1,3]thiazolo[3,2-A]pyrimidin-7-YL}methyl 4-fluorobenzoate
CID 7478323
{3-Methyl-5-oxo-5H-[1,3]thiazolo[3,2-A]pyrimidin-7-YL}methyl 3,4,5-triethoxybenzoate
CID 16026786
{2-Cyclohexyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-7-YL}methyl 4-ethoxybenzoate
CID 16026906

Frequently Asked Questions

What is the IUPAC name of (3-Methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-fluoro-4-methoxybenzoate?
The IUPAC name of (3-Methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-fluoro-4-methoxybenzoate (CID 7991843) is (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-fluoro-4-methoxybenzoate.
What is the SMILES notation for (3-Methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-fluoro-4-methoxybenzoate?
The canonical SMILES for (3-Methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-fluoro-4-methoxybenzoate is CC1=CSC2=NC(=CC(=O)N12)COC(=O)C3=CC(=C(C=C3)OC)F.
What is the InChIKey of (3-Methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-fluoro-4-methoxybenzoate?
The InChIKey is XDARZTBAYIMBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O4S/c1-9-8-24-16-18-11(6-14(20)19(9)16)7-23-15(21)10-3-4-13(22-2)12(17)5-10/h3-6,8H,7H2,1-2H3.
What are the key properties of (3-Methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-fluoro-4-methoxybenzoate?
(3-Methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-fluoro-4-methoxybenzoate has a molecular weight of 348.40 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 7 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-fluoro-4-methoxybenzoate is sourced from PubChem (CID 7991843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).