(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (3S,7aR)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate

C22H17BrFN3O4S — CID 2495594

IUPAC(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (3S,7aR)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESO=C(OCc1cc(=O)n2cc(Br)ccc2n1)[C@H]1CS[C@@]2(c3ccc(F)cc3)CCC(=O)N12
InChIInChI=1S/C22H17BrFN3O4S/c23-14-3-6-18-25-16(9-20(29)26(18)10-14)11-31-21(30)17-12-32-22(8-7-19(28)27(17)22)13-1-4-15(24)5-2-13/h1-6,9-10,17H,7-8,11-12H2/t17-,22-/m1/s1
InChIKeyDLZGSLUCWGWZRO-VGOFRKELSA-N
MW518.36 g/mol
LogP3.23
Rot. Bonds4

About (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (3S,7aR)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate

(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (3S,7aR)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (PubChem CID 2495594) has the molecular formula C22H17BrFN3O4S and a molecular weight of 518.36 g/mol. Its IUPAC name is (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (3S,7aR)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate.

Molecular Properties

Compound Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (3S,7aR)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
PubChem CID2495594
Molecular FormulaC22H17BrFN3O4S
Molecular Weight518.36 g/mol
Exact Mass517.01
IUPAC Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (3S,7aR)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESO=C(OCc1cc(=O)n2cc(Br)ccc2n1)[C@H]1CS[C@@]2(c3ccc(F)cc3)CCC(=O)N12
InChIInChI=1S/C22H17BrFN3O4S/c23-14-3-6-18-25-16(9-20(29)26(18)10-14)11-31-21(30)17-12-32-22(8-7-19(28)27(17)22)13-1-4-15(24)5-2-13/h1-6,9-10,17H,7-8,11-12H2/t17-,22-/m1/s1
InChIKeyDLZGSLUCWGWZRO-VGOFRKELSA-N
XLogP3.23
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.36
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (3S,7aR)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate with MolForge

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Related Compounds

(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 8528391
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl cyclopropanecarboxylate
CID 7863227
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 3642772
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 4876262
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl (3S,7aR)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 2496023
(2-fluorophenyl)methyl (3S,7aS)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7979281
(4-oxo-1,2,3-benzotriazin-3-yl)methyl (3S,7aS)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 2482390
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-fluorobenzoate
CID 2715433
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl (3R,7aR)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 2576803
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7822553
1,3-benzothiazol-2-ylmethyl (3S,7aS)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7978837
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-cyclohexylpropanoate
CID 8815652

Frequently Asked Questions

What is the IUPAC name of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (3S,7aR)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The IUPAC name of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (3S,7aR)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (CID 2495594) is (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (3S,7aR)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate.
What is the SMILES notation for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (3S,7aR)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The canonical SMILES for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (3S,7aR)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate is O=C(OCc1cc(=O)n2cc(Br)ccc2n1)[C@H]1CS[C@@]2(c3ccc(F)cc3)CCC(=O)N12.
What is the InChIKey of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (3S,7aR)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The InChIKey is DLZGSLUCWGWZRO-VGOFRKELSA-N. The full InChI is InChI=1S/C22H17BrFN3O4S/c23-14-3-6-18-25-16(9-20(29)26(18)10-14)11-31-21(30)17-12-32-22(8-7-19(28)27(17)22)13-1-4-15(24)5-2-13/h1-6,9-10,17H,7-8,11-12H2/t17-,22-/m1/s1.
What are the key properties of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (3S,7aR)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (3S,7aR)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate has a molecular weight of 518.36 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (3S,7aR)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate is sourced from PubChem (CID 2495594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).