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

C23H22FN3O4S — CID 98358593

IUPACethyl (5R)-5-(3-fluorophenyl)-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3ccco3)N2[C@@H]1c1cccc(F)c1
InChIInChI=1S/C23H22FN3O4S/c1-3-30-22(29)20-14(2)26-23-27(21(20)15-6-4-7-16(24)10-15)17(13-32-23)11-19(28)25-12-18-8-5-9-31-18/h4-10,13,21H,3,11-12H2,1-2H3,(H,25,28)/t21-/m1/s1
InChIKeyPQOPLOIXVYJNQY-OAQYLSRUSA-N
MW455.51 g/mol
LogP4.26
Rot. Bonds7

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

ethyl (5R)-5-(3-fluorophenyl)-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98358593) has the molecular formula C23H22FN3O4S and a molecular weight of 455.51 g/mol. Its IUPAC name is ethyl (5R)-5-(3-fluorophenyl)-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (5R)-5-(3-fluorophenyl)-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID98358593
Molecular FormulaC23H22FN3O4S
Molecular Weight455.51 g/mol
Exact Mass455.13
IUPAC Nameethyl (5R)-5-(3-fluorophenyl)-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3ccco3)N2[C@@H]1c1cccc(F)c1
InChIInChI=1S/C23H22FN3O4S/c1-3-30-22(29)20-14(2)26-23-27(21(20)15-6-4-7-16(24)10-15)17(13-32-23)11-19(28)25-12-18-8-5-9-31-18/h4-10,13,21H,3,11-12H2,1-2H3,(H,25,28)/t21-/m1/s1
InChIKeyPQOPLOIXVYJNQY-OAQYLSRUSA-N
XLogP4.26
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl (5R)-5-(3-fluorophenyl)-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl (5R)-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98358573
ethyl 5-(3,4-dimethoxyphenyl)-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42830215
methyl (5R)-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98355174
ethyl (5R)-5-(2,5-dimethoxyphenyl)-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98310462
ethyl 3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-5-(3-methoxyphenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42831576
ethyl (5S)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98154502
N,N-diethyl-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 42832849
methyl (5S)-5-(2,4-dimethoxyphenyl)-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98358562
ethyl 5-(3-chlorophenyl)-3-[2-(ethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42828019
ethyl (5S)-5-(4-chlorophenyl)-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98385298
2-methoxyethyl 3-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-(3-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42828792
prop-2-enyl (5R)-5-(2,3-dimethoxyphenyl)-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98310646

Frequently Asked Questions

What is the IUPAC name of ethyl (5R)-5-(3-fluorophenyl)-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (5R)-5-(3-fluorophenyl)-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98358593) is ethyl (5R)-5-(3-fluorophenyl)-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (5R)-5-(3-fluorophenyl)-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (5R)-5-(3-fluorophenyl)-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3ccco3)N2[C@@H]1c1cccc(F)c1.
What is the InChIKey of ethyl (5R)-5-(3-fluorophenyl)-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is PQOPLOIXVYJNQY-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H22FN3O4S/c1-3-30-22(29)20-14(2)26-23-27(21(20)15-6-4-7-16(24)10-15)17(13-32-23)11-19(28)25-12-18-8-5-9-31-18/h4-10,13,21H,3,11-12H2,1-2H3,(H,25,28)/t21-/m1/s1.
What are the key properties of ethyl (5R)-5-(3-fluorophenyl)-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (5R)-5-(3-fluorophenyl)-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 455.51 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5R)-5-(3-fluorophenyl)-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98358593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).