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

C24H21ClFN3O3S — CID 46112293

IUPACmethyl 5-(2-chlorophenyl)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3cccc(F)c3)N2C1c1ccccc1Cl
InChIInChI=1S/C24H21ClFN3O3S/c1-14-21(23(31)32-2)22(18-8-3-4-9-19(18)25)29-17(13-33-24(29)28-14)11-20(30)27-12-15-6-5-7-16(26)10-15/h3-10,13,22H,11-12H2,1-2H3,(H,27,30)
InChIKeyWOXVWAXNZALNIR-UHFFFAOYSA-N
MW485.97 g/mol
LogP4.93
Rot. Bonds6

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

methyl 5-(2-chlorophenyl)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 46112293) has the molecular formula C24H21ClFN3O3S and a molecular weight of 485.97 g/mol. Its IUPAC name is methyl 5-(2-chlorophenyl)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-chlorophenyl)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID46112293
Molecular FormulaC24H21ClFN3O3S
Molecular Weight485.97 g/mol
Exact Mass485.10
IUPAC Namemethyl 5-(2-chlorophenyl)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3cccc(F)c3)N2C1c1ccccc1Cl
InChIInChI=1S/C24H21ClFN3O3S/c1-14-21(23(31)32-2)22(18-8-3-4-9-19(18)25)29-17(13-33-24(29)28-14)11-20(30)27-12-15-6-5-7-16(26)10-15/h3-10,13,22H,11-12H2,1-2H3,(H,27,30)
InChIKeyWOXVWAXNZALNIR-UHFFFAOYSA-N
XLogP4.93
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.97
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-chlorophenyl)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl 5-(2-chlorophenyl)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 46112293) is methyl 5-(2-chlorophenyl)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 5-(2-chlorophenyl)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 5-(2-chlorophenyl)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3cccc(F)c3)N2C1c1ccccc1Cl.
What is the InChIKey of methyl 5-(2-chlorophenyl)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is WOXVWAXNZALNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN3O3S/c1-14-21(23(31)32-2)22(18-8-3-4-9-19(18)25)29-17(13-33-24(29)28-14)11-20(30)27-12-15-6-5-7-16(26)10-15/h3-10,13,22H,11-12H2,1-2H3,(H,27,30).
What are the key properties of methyl 5-(2-chlorophenyl)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
methyl 5-(2-chlorophenyl)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 485.97 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-chlorophenyl)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 46112293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).