ethyl 3-[[2-[(4-fluorophenyl)carbamoyl]-5-oxo-7-propyl-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonyl]amino]benzoate

C26H23FN4O5S — CID 1426141

IUPACethyl 3-[[2-[(4-fluorophenyl)carbamoyl]-5-oxo-7-propyl-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonyl]amino]benzoate
SMILESCCCc1cc(=O)n2c(C(=O)Nc3cccc(C(=O)OCC)c3)c(C(=O)Nc3ccc(F)cc3)sc2n1
InChIInChI=1S/C26H23FN4O5S/c1-3-6-18-14-20(32)31-21(23(33)29-19-8-5-7-15(13-19)25(35)36-4-2)22(37-26(31)30-18)24(34)28-17-11-9-16(27)10-12-17/h5,7-14H,3-4,6H2,1-2H3,(H,28,34)(H,29,33)
InChIKeyQNYCJSIZVZPGHI-UHFFFAOYSA-N
MW522.56 g/mol
LogP4.53
Rot. Bonds8

About ethyl 3-[[2-[(4-fluorophenyl)carbamoyl]-5-oxo-7-propyl-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonyl]amino]benzoate

ethyl 3-[[2-[(4-fluorophenyl)carbamoyl]-5-oxo-7-propyl-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonyl]amino]benzoate (PubChem CID 1426141) has the molecular formula C26H23FN4O5S and a molecular weight of 522.56 g/mol. Its IUPAC name is ethyl 3-[[2-[(4-fluorophenyl)carbamoyl]-5-oxo-7-propyl-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-[(4-fluorophenyl)carbamoyl]-5-oxo-7-propyl-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonyl]amino]benzoate
PubChem CID1426141
Molecular FormulaC26H23FN4O5S
Molecular Weight522.56 g/mol
Exact Mass522.14
IUPAC Nameethyl 3-[[2-[(4-fluorophenyl)carbamoyl]-5-oxo-7-propyl-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonyl]amino]benzoate
SMILESCCCc1cc(=O)n2c(C(=O)Nc3cccc(C(=O)OCC)c3)c(C(=O)Nc3ccc(F)cc3)sc2n1
InChIInChI=1S/C26H23FN4O5S/c1-3-6-18-14-20(32)31-21(23(33)29-19-8-5-7-15(13-19)25(35)36-4-2)22(37-26(31)30-18)24(34)28-17-11-9-16(27)10-12-17/h5,7-14H,3-4,6H2,1-2H3,(H,28,34)(H,29,33)
InChIKeyQNYCJSIZVZPGHI-UHFFFAOYSA-N
XLogP4.53
TPSA118.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.56
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[(4-fluorophenyl)carbamoyl]-5-oxo-7-propyl-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonyl]amino]benzoate?
The IUPAC name of ethyl 3-[[2-[(4-fluorophenyl)carbamoyl]-5-oxo-7-propyl-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonyl]amino]benzoate (CID 1426141) is ethyl 3-[[2-[(4-fluorophenyl)carbamoyl]-5-oxo-7-propyl-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[2-[(4-fluorophenyl)carbamoyl]-5-oxo-7-propyl-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[2-[(4-fluorophenyl)carbamoyl]-5-oxo-7-propyl-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonyl]amino]benzoate is CCCc1cc(=O)n2c(C(=O)Nc3cccc(C(=O)OCC)c3)c(C(=O)Nc3ccc(F)cc3)sc2n1.
What is the InChIKey of ethyl 3-[[2-[(4-fluorophenyl)carbamoyl]-5-oxo-7-propyl-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonyl]amino]benzoate?
The InChIKey is QNYCJSIZVZPGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O5S/c1-3-6-18-14-20(32)31-21(23(33)29-19-8-5-7-15(13-19)25(35)36-4-2)22(37-26(31)30-18)24(34)28-17-11-9-16(27)10-12-17/h5,7-14H,3-4,6H2,1-2H3,(H,28,34)(H,29,33).
What are the key properties of ethyl 3-[[2-[(4-fluorophenyl)carbamoyl]-5-oxo-7-propyl-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonyl]amino]benzoate?
ethyl 3-[[2-[(4-fluorophenyl)carbamoyl]-5-oxo-7-propyl-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonyl]amino]benzoate has a molecular weight of 522.56 g/mol, XLogP of 4.53, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[(4-fluorophenyl)carbamoyl]-5-oxo-7-propyl-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 1426141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).