(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(2-fluorobenzoyl)amino]benzoate

C21H14FN3O4S — CID 46343412

IUPAC(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(2-fluorobenzoyl)amino]benzoate
SMILESO=C(OCc1cc(=O)n2ccsc2n1)c1ccc(NC(=O)c2ccccc2F)cc1
InChIInChI=1S/C21H14FN3O4S/c22-17-4-2-1-3-16(17)19(27)23-14-7-5-13(6-8-14)20(28)29-12-15-11-18(26)25-9-10-30-21(25)24-15/h1-11H,12H2,(H,23,27)
InChIKeyMMOMXCPEYCWDIF-UHFFFAOYSA-N
MW423.43 g/mol
LogP3.50
Rot. Bonds5

About (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(2-fluorobenzoyl)amino]benzoate

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(2-fluorobenzoyl)amino]benzoate (PubChem CID 46343412) has the molecular formula C21H14FN3O4S and a molecular weight of 423.43 g/mol. Its IUPAC name is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(2-fluorobenzoyl)amino]benzoate.

Molecular Properties

Compound Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(2-fluorobenzoyl)amino]benzoate
PubChem CID46343412
Molecular FormulaC21H14FN3O4S
Molecular Weight423.43 g/mol
Exact Mass423.07
IUPAC Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(2-fluorobenzoyl)amino]benzoate
SMILESO=C(OCc1cc(=O)n2ccsc2n1)c1ccc(NC(=O)c2ccccc2F)cc1
InChIInChI=1S/C21H14FN3O4S/c22-17-4-2-1-3-16(17)19(27)23-14-7-5-13(6-8-14)20(28)29-12-15-11-18(26)25-9-10-30-21(25)24-15/h1-11H,12H2,(H,23,27)
InChIKeyMMOMXCPEYCWDIF-UHFFFAOYSA-N
XLogP3.50
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(3-methylbenzoyl)amino]benzoate
CID 46343411
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(3-chlorobenzoyl)amino]benzoate
CID 46343424
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(furan-2-carbonylamino)benzoate
CID 7734276
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-ethylbenzoate
CID 2659498
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-methylsulfanylbenzoate
CID 2641473
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(methoxymethyl)benzoate
CID 7587802
(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[(2-fluorobenzoyl)amino]benzoate
CID 46343213
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7274928
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-iodobenzoate
CID 3585239
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-bromobenzoate
CID 2653790
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(thiophene-2-carbonyl)benzoate
CID 46811947
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(2-cyanophenyl)benzoate
CID 7522558

Frequently Asked Questions

What is the IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(2-fluorobenzoyl)amino]benzoate?
The IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(2-fluorobenzoyl)amino]benzoate (CID 46343412) is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(2-fluorobenzoyl)amino]benzoate.
What is the SMILES notation for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(2-fluorobenzoyl)amino]benzoate?
The canonical SMILES for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(2-fluorobenzoyl)amino]benzoate is O=C(OCc1cc(=O)n2ccsc2n1)c1ccc(NC(=O)c2ccccc2F)cc1.
What is the InChIKey of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(2-fluorobenzoyl)amino]benzoate?
The InChIKey is MMOMXCPEYCWDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14FN3O4S/c22-17-4-2-1-3-16(17)19(27)23-14-7-5-13(6-8-14)20(28)29-12-15-11-18(26)25-9-10-30-21(25)24-15/h1-11H,12H2,(H,23,27).
What are the key properties of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(2-fluorobenzoyl)amino]benzoate?
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(2-fluorobenzoyl)amino]benzoate has a molecular weight of 423.43 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 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 4-[(2-fluorobenzoyl)amino]benzoate is sourced from PubChem (CID 46343412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).