methyl 7-ethyl-5-(3-fluorophenyl)-3-[2-(3-methoxypropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C22H26FN3O4S — CID 83281610

IUPACmethyl 7-ethyl-5-(3-fluorophenyl)-3-[2-(3-methoxypropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCC1=C(C(=O)OC)C(c2cccc(F)c2)N2C(CC(=O)NCCCOC)=CSC2=N1
InChIInChI=1S/C22H26FN3O4S/c1-4-17-19(21(28)30-3)20(14-7-5-8-15(23)11-14)26-16(13-31-22(26)25-17)12-18(27)24-9-6-10-29-2/h5,7-8,11,13,20H,4,6,9-10,12H2,1-3H3,(H,24,27)
InChIKeyATSOZFQUJIVCSW-UHFFFAOYSA-N
MW447.53 g/mol
LogP3.51
Rot. Bonds9

About methyl 7-ethyl-5-(3-fluorophenyl)-3-[2-(3-methoxypropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl 7-ethyl-5-(3-fluorophenyl)-3-[2-(3-methoxypropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 83281610) has the molecular formula C22H26FN3O4S and a molecular weight of 447.53 g/mol. Its IUPAC name is methyl 7-ethyl-5-(3-fluorophenyl)-3-[2-(3-methoxypropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 7-ethyl-5-(3-fluorophenyl)-3-[2-(3-methoxypropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID83281610
Molecular FormulaC22H26FN3O4S
Molecular Weight447.53 g/mol
Exact Mass447.16
IUPAC Namemethyl 7-ethyl-5-(3-fluorophenyl)-3-[2-(3-methoxypropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCC1=C(C(=O)OC)C(c2cccc(F)c2)N2C(CC(=O)NCCCOC)=CSC2=N1
InChIInChI=1S/C22H26FN3O4S/c1-4-17-19(21(28)30-3)20(14-7-5-8-15(23)11-14)26-16(13-31-22(26)25-17)12-18(27)24-9-6-10-29-2/h5,7-8,11,13,20H,4,6,9-10,12H2,1-3H3,(H,24,27)
InChIKeyATSOZFQUJIVCSW-UHFFFAOYSA-N
XLogP3.51
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 7-ethyl-5-(3-fluorophenyl)-3-[2-(3-methoxypropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl 7-ethyl-5-(3-fluorophenyl)-3-[2-(3-methoxypropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 83281610) is methyl 7-ethyl-5-(3-fluorophenyl)-3-[2-(3-methoxypropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 7-ethyl-5-(3-fluorophenyl)-3-[2-(3-methoxypropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 7-ethyl-5-(3-fluorophenyl)-3-[2-(3-methoxypropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCC1=C(C(=O)OC)C(c2cccc(F)c2)N2C(CC(=O)NCCCOC)=CSC2=N1.
What is the InChIKey of methyl 7-ethyl-5-(3-fluorophenyl)-3-[2-(3-methoxypropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is ATSOZFQUJIVCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O4S/c1-4-17-19(21(28)30-3)20(14-7-5-8-15(23)11-14)26-16(13-31-22(26)25-17)12-18(27)24-9-6-10-29-2/h5,7-8,11,13,20H,4,6,9-10,12H2,1-3H3,(H,24,27).
What are the key properties of methyl 7-ethyl-5-(3-fluorophenyl)-3-[2-(3-methoxypropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
methyl 7-ethyl-5-(3-fluorophenyl)-3-[2-(3-methoxypropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 447.53 g/mol, XLogP of 3.51, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-ethyl-5-(3-fluorophenyl)-3-[2-(3-methoxypropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 83281610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).