methyl (3S,7aS)-7a-(4-bromophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate

C14H14BrNO3S — CID 40844692

IUPACmethyl (3S,7aS)-7a-(4-bromophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESCOC(=O)[C@H]1CS[C@]2(c3ccc(Br)cc3)CCC(=O)N12
InChIInChI=1S/C14H14BrNO3S/c1-19-13(18)11-8-20-14(7-6-12(17)16(11)14)9-2-4-10(15)5-3-9/h2-5,11H,6-8H2,1H3/t11-,14+/m1/s1
InChIKeyYIDFRGXEWHMEDS-RISCZKNCSA-N
MW356.24 g/mol
LogP2.51
Rot. Bonds2

About methyl (3S,7aS)-7a-(4-bromophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate

methyl (3S,7aS)-7a-(4-bromophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (PubChem CID 40844692) has the molecular formula C14H14BrNO3S and a molecular weight of 356.24 g/mol. Its IUPAC name is methyl (3S,7aS)-7a-(4-bromophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,7aS)-7a-(4-bromophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
PubChem CID40844692
Molecular FormulaC14H14BrNO3S
Molecular Weight356.24 g/mol
Exact Mass354.99
IUPAC Namemethyl (3S,7aS)-7a-(4-bromophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESCOC(=O)[C@H]1CS[C@]2(c3ccc(Br)cc3)CCC(=O)N12
InChIInChI=1S/C14H14BrNO3S/c1-19-13(18)11-8-20-14(7-6-12(17)16(11)14)9-2-4-10(15)5-3-9/h2-5,11H,6-8H2,1H3/t11-,14+/m1/s1
InChIKeyYIDFRGXEWHMEDS-RISCZKNCSA-N
XLogP2.51
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.24
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,7aR)-7a-(4-bromophenyl)-N-cycloheptyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 25499489
N-[(5-bromo-2-methoxyphenyl)methyl]-7a-(4-bromophenyl)-N-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 4850070
(3R,7aS)-7a-(4-methylphenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid
CID 2088761
2-oxopropyl (3R,7aS)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7979334
(3S,7aS)-N-cyclopropyl-7a-(4-methylphenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 7987237
[2-(2-methoxyethylamino)-2-oxoethyl] (3R,7aR)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7979015
[2-(dimethylamino)-2-oxoethyl] (3S,7aR)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7978944
(5-methoxycarbonylfuran-2-yl)methyl (3R,7aS)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7979137
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (3S,7aR)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7979177
[2-oxo-2-(propylamino)ethyl] (3S,7aR)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7979065
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] (3S,7aR)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 8600604
[2-(2-methoxyanilino)-2-oxoethyl] (3S,7aS)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 2511850

Frequently Asked Questions

What is the IUPAC name of methyl (3S,7aS)-7a-(4-bromophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The IUPAC name of methyl (3S,7aS)-7a-(4-bromophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (CID 40844692) is methyl (3S,7aS)-7a-(4-bromophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate.
What is the SMILES notation for methyl (3S,7aS)-7a-(4-bromophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The canonical SMILES for methyl (3S,7aS)-7a-(4-bromophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate is COC(=O)[C@H]1CS[C@]2(c3ccc(Br)cc3)CCC(=O)N12.
What is the InChIKey of methyl (3S,7aS)-7a-(4-bromophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The InChIKey is YIDFRGXEWHMEDS-RISCZKNCSA-N. The full InChI is InChI=1S/C14H14BrNO3S/c1-19-13(18)11-8-20-14(7-6-12(17)16(11)14)9-2-4-10(15)5-3-9/h2-5,11H,6-8H2,1H3/t11-,14+/m1/s1.
What are the key properties of methyl (3S,7aS)-7a-(4-bromophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
methyl (3S,7aS)-7a-(4-bromophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate has a molecular weight of 356.24 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,7aS)-7a-(4-bromophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate is sourced from PubChem (CID 40844692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).