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

C20H14FN3O5S2 — CID 4024022

IUPAC(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[(4-fluorophenyl)sulfamoyl]benzoate
SMILESO=C(OCc1cc(=O)n2ccsc2n1)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C20H14FN3O5S2/c21-14-4-6-15(7-5-14)23-31(27,28)17-3-1-2-13(10-17)19(26)29-12-16-11-18(25)24-8-9-30-20(24)22-16/h1-11,23H,12H2
InChIKeyNBNBOCBFZFISTB-UHFFFAOYSA-N
MW459.48 g/mol
LogP3.05
Rot. Bonds6

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

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[(4-fluorophenyl)sulfamoyl]benzoate (PubChem CID 4024022) has the molecular formula C20H14FN3O5S2 and a molecular weight of 459.48 g/mol. Its IUPAC name is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[(4-fluorophenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[(4-fluorophenyl)sulfamoyl]benzoate
PubChem CID4024022
Molecular FormulaC20H14FN3O5S2
Molecular Weight459.48 g/mol
Exact Mass459.04
IUPAC Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[(4-fluorophenyl)sulfamoyl]benzoate
SMILESO=C(OCc1cc(=O)n2ccsc2n1)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C20H14FN3O5S2/c21-14-4-6-15(7-5-14)23-31(27,28)17-3-1-2-13(10-17)19(26)29-12-16-11-18(25)24-8-9-30-20(24)22-16/h1-11,23H,12H2
InChIKeyNBNBOCBFZFISTB-UHFFFAOYSA-N
XLogP3.05
TPSA106.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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 3-[(4-fluorophenyl)sulfamoyl]benzoate?
The IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[(4-fluorophenyl)sulfamoyl]benzoate (CID 4024022) is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[(4-fluorophenyl)sulfamoyl]benzoate.
What is the SMILES notation for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[(4-fluorophenyl)sulfamoyl]benzoate?
The canonical SMILES for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[(4-fluorophenyl)sulfamoyl]benzoate is O=C(OCc1cc(=O)n2ccsc2n1)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1.
What is the InChIKey of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[(4-fluorophenyl)sulfamoyl]benzoate?
The InChIKey is NBNBOCBFZFISTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN3O5S2/c21-14-4-6-15(7-5-14)23-31(27,28)17-3-1-2-13(10-17)19(26)29-12-16-11-18(25)24-8-9-30-20(24)22-16/h1-11,23H,12H2.
What are the key properties of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[(4-fluorophenyl)sulfamoyl]benzoate?
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[(4-fluorophenyl)sulfamoyl]benzoate has a molecular weight of 459.48 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[(4-fluorophenyl)sulfamoyl]benzoate is sourced from PubChem (CID 4024022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).