ethyl (3R,5S)-3-hydroxy-7-methyl-5-phenyl-3-(N-propan-2-ylanilino)-2,5-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C25H29N3O3S — CID 51675596

IUPACethyl (3R,5S)-3-hydroxy-7-methyl-5-phenyl-3-(N-propan-2-ylanilino)-2,5-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=C2SC[C@@](O)(N(c3ccccc3)C(C)C)N2[C@H]1c1ccccc1
InChIInChI=1S/C25H29N3O3S/c1-5-31-23(29)21-18(4)26-24-28(22(21)19-12-8-6-9-13-19)25(30,16-32-24)27(17(2)3)20-14-10-7-11-15-20/h6-15,17,22,30H,5,16H2,1-4H3/t22-,25+/m0/s1
InChIKeyQHOIHUYGATYQCJ-WIOPSUGQSA-N
MW451.59 g/mol
LogP4.54
Rot. Bonds6

About ethyl (3R,5S)-3-hydroxy-7-methyl-5-phenyl-3-(N-propan-2-ylanilino)-2,5-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (3R,5S)-3-hydroxy-7-methyl-5-phenyl-3-(N-propan-2-ylanilino)-2,5-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 51675596) has the molecular formula C25H29N3O3S and a molecular weight of 451.59 g/mol. Its IUPAC name is ethyl (3R,5S)-3-hydroxy-7-methyl-5-phenyl-3-(N-propan-2-ylanilino)-2,5-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (3R,5S)-3-hydroxy-7-methyl-5-phenyl-3-(N-propan-2-ylanilino)-2,5-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID51675596
Molecular FormulaC25H29N3O3S
Molecular Weight451.59 g/mol
Exact Mass451.19
IUPAC Nameethyl (3R,5S)-3-hydroxy-7-methyl-5-phenyl-3-(N-propan-2-ylanilino)-2,5-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=C2SC[C@@](O)(N(c3ccccc3)C(C)C)N2[C@H]1c1ccccc1
InChIInChI=1S/C25H29N3O3S/c1-5-31-23(29)21-18(4)26-24-28(22(21)19-12-8-6-9-13-19)25(30,16-32-24)27(17(2)3)20-14-10-7-11-15-20/h6-15,17,22,30H,5,16H2,1-4H3/t22-,25+/m0/s1
InChIKeyQHOIHUYGATYQCJ-WIOPSUGQSA-N
XLogP4.54
TPSA65.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze ethyl (3R,5S)-3-hydroxy-7-methyl-5-phenyl-3-(N-propan-2-ylanilino)-2,5-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

(3R,5R)-5-(4-chlorophenyl)-3-hydroxy-7-methyl-N-phenyl-3-(N-propan-2-ylanilino)-2,5-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 97354470
ethyl 7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2729422
ethyl (5R)-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 641896
(3-hydroxy-6-methoxycarbonyl-7-methyl-5-phenyl-2,5-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)-phenyl-propan-2-ylazanium chloride
CID 45125550
ethyl (2S,5S)-7-methyl-3-oxo-2,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 51857790
ethyl (5S)-3,7-dimethyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 39819551
ethyl (5R)-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126380604
ethyl 7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2885717
ethyl (5R)-5-(3-bromophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 1224705
[5-(4-fluorophenyl)-3-hydroxy-7-methyl-6-(phenylcarbamoyl)-2,5-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]-phenyl-propan-2-ylazanium
CID 4508086
ethyl (6R)-6-[4-(dimethylamino)phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 102000496
ethyl 6-(3-aminophenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 4633095

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,5S)-3-hydroxy-7-methyl-5-phenyl-3-(N-propan-2-ylanilino)-2,5-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (3R,5S)-3-hydroxy-7-methyl-5-phenyl-3-(N-propan-2-ylanilino)-2,5-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 51675596) is ethyl (3R,5S)-3-hydroxy-7-methyl-5-phenyl-3-(N-propan-2-ylanilino)-2,5-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (3R,5S)-3-hydroxy-7-methyl-5-phenyl-3-(N-propan-2-ylanilino)-2,5-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (3R,5S)-3-hydroxy-7-methyl-5-phenyl-3-(N-propan-2-ylanilino)-2,5-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=C2SC[C@@](O)(N(c3ccccc3)C(C)C)N2[C@H]1c1ccccc1.
What is the InChIKey of ethyl (3R,5S)-3-hydroxy-7-methyl-5-phenyl-3-(N-propan-2-ylanilino)-2,5-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is QHOIHUYGATYQCJ-WIOPSUGQSA-N. The full InChI is InChI=1S/C25H29N3O3S/c1-5-31-23(29)21-18(4)26-24-28(22(21)19-12-8-6-9-13-19)25(30,16-32-24)27(17(2)3)20-14-10-7-11-15-20/h6-15,17,22,30H,5,16H2,1-4H3/t22-,25+/m0/s1.
What are the key properties of ethyl (3R,5S)-3-hydroxy-7-methyl-5-phenyl-3-(N-propan-2-ylanilino)-2,5-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (3R,5S)-3-hydroxy-7-methyl-5-phenyl-3-(N-propan-2-ylanilino)-2,5-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 451.59 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,5S)-3-hydroxy-7-methyl-5-phenyl-3-(N-propan-2-ylanilino)-2,5-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 51675596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).