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

C24H21ClFN3O3S — CID 46112402

IUPACmethyl 5-(3-chlorophenyl)-3-[2-[(2-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)NCc3ccccc3F)N2C1c1cccc(Cl)c1
InChIInChI=1S/C24H21ClFN3O3S/c1-14-21(23(31)32-2)22(15-7-5-8-17(25)10-15)29-18(13-33-24(29)28-14)11-20(30)27-12-16-6-3-4-9-19(16)26/h3-10,13,22H,11-12H2,1-2H3,(H,27,30)
InChIKeyRBNRNBZWURPUGZ-UHFFFAOYSA-N
MW485.97 g/mol
LogP4.93
Rot. Bonds6

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

methyl 5-(3-chlorophenyl)-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 46112402) has the molecular formula C24H21ClFN3O3S and a molecular weight of 485.97 g/mol. Its IUPAC name is methyl 5-(3-chlorophenyl)-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 5-(3-chlorophenyl)-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID46112402
Molecular FormulaC24H21ClFN3O3S
Molecular Weight485.97 g/mol
Exact Mass485.10
IUPAC Namemethyl 5-(3-chlorophenyl)-3-[2-[(2-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)NCc3ccccc3F)N2C1c1cccc(Cl)c1
InChIInChI=1S/C24H21ClFN3O3S/c1-14-21(23(31)32-2)22(15-7-5-8-17(25)10-15)29-18(13-33-24(29)28-14)11-20(30)27-12-16-6-3-4-9-19(16)26/h3-10,13,22H,11-12H2,1-2H3,(H,27,30)
InChIKeyRBNRNBZWURPUGZ-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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Related Compounds

methyl (5R)-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98154629
methyl (5R)-5-(3-chlorophenyl)-7-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98357984
ethyl 5-(3-chlorophenyl)-3-[2-(ethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42828019
methyl (5S)-5-(3-chlorophenyl)-3-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98357828
methyl 7-ethyl-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 46112053
methyl 3-[2-(benzylamino)-2-oxoethyl]-7-methyl-5-(3-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42827930
2-methoxyethyl 5-(3-chlorophenyl)-3-[2-(cyclopropylmethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42828763
benzyl 5-(3-chlorophenyl)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42830020
methyl (5S)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98154876
methyl 3-[2-(ethylamino)-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42827904
methyl (5R)-5-(2,4-dimethylphenyl)-7-ethyl-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98206406
methyl (5S)-3-[2-(2-fluoroanilino)-2-oxoethyl]-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98154636

Frequently Asked Questions

What is the IUPAC name of methyl 5-(3-chlorophenyl)-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl 5-(3-chlorophenyl)-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 46112402) is methyl 5-(3-chlorophenyl)-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 5-(3-chlorophenyl)-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 5-(3-chlorophenyl)-3-[2-[(2-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)NCc3ccccc3F)N2C1c1cccc(Cl)c1.
What is the InChIKey of methyl 5-(3-chlorophenyl)-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is RBNRNBZWURPUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN3O3S/c1-14-21(23(31)32-2)22(15-7-5-8-17(25)10-15)29-18(13-33-24(29)28-14)11-20(30)27-12-16-6-3-4-9-19(16)26/h3-10,13,22H,11-12H2,1-2H3,(H,27,30).
What are the key properties of methyl 5-(3-chlorophenyl)-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
methyl 5-(3-chlorophenyl)-3-[2-[(2-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-(3-chlorophenyl)-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 46112402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).