2-[(3S,3aS,6aS)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-1-(1,2-oxazolidin-2-yl)ethanone;2,2,2-trifluoroacetic acid

C18H24F3N3O5S — CID 155862691

IUPAC2-[(3S,3aS,6aS)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-1-(1,2-oxazolidin-2-yl)ethanone;2,2,2-trifluoroacetic acid
SMILESCc1ncsc1CN1C[C@@H]2[C@H](CC(=O)N3CCCO3)CO[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N3O3S.C2HF3O2/c1-11-15(23-10-17-11)8-18-6-13-12(9-21-14(13)7-18)5-16(20)19-3-2-4-22-19;3-2(4,5)1(6)7/h10,12-14H,2-9H2,1H3;(H,6,7)/t12-,13-,14-;/m1./s1
InChIKeyFZEDDTPXCWCMTQ-MBLYYGPHSA-N
MW451.47 g/mol
LogP2.09
Rot. Bonds4

About 2-[(3S,3aS,6aS)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-1-(1,2-oxazolidin-2-yl)ethanone;2,2,2-trifluoroacetic acid

2-[(3S,3aS,6aS)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-1-(1,2-oxazolidin-2-yl)ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155862691) has the molecular formula C18H24F3N3O5S and a molecular weight of 451.47 g/mol. Its IUPAC name is 2-[(3S,3aS,6aS)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-1-(1,2-oxazolidin-2-yl)ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(3S,3aS,6aS)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-1-(1,2-oxazolidin-2-yl)ethanone;2,2,2-trifluoroacetic acid
PubChem CID155862691
Molecular FormulaC18H24F3N3O5S
Molecular Weight451.47 g/mol
Exact Mass451.14
IUPAC Name2-[(3S,3aS,6aS)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-1-(1,2-oxazolidin-2-yl)ethanone;2,2,2-trifluoroacetic acid
SMILESCc1ncsc1CN1C[C@@H]2[C@H](CC(=O)N3CCCO3)CO[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N3O3S.C2HF3O2/c1-11-15(23-10-17-11)8-18-6-13-12(9-21-14(13)7-18)5-16(20)19-3-2-4-22-19;3-2(4,5)1(6)7/h10,12-14H,2-9H2,1H3;(H,6,7)/t12-,13-,14-;/m1./s1
InChIKeyFZEDDTPXCWCMTQ-MBLYYGPHSA-N
XLogP2.09
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(3S,3aS,6aS)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-1-(1,2-oxazolidin-2-yl)ethanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,3aS,6aS)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-1-(1,2-oxazolidin-2-yl)ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(3S,3aS,6aS)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-1-(1,2-oxazolidin-2-yl)ethanone;2,2,2-trifluoroacetic acid (CID 155862691) is 2-[(3S,3aS,6aS)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-1-(1,2-oxazolidin-2-yl)ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(3S,3aS,6aS)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-1-(1,2-oxazolidin-2-yl)ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(3S,3aS,6aS)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-1-(1,2-oxazolidin-2-yl)ethanone;2,2,2-trifluoroacetic acid is Cc1ncsc1CN1C[C@@H]2[C@H](CC(=O)N3CCCO3)CO[C@@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(3S,3aS,6aS)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-1-(1,2-oxazolidin-2-yl)ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is FZEDDTPXCWCMTQ-MBLYYGPHSA-N. The full InChI is InChI=1S/C16H23N3O3S.C2HF3O2/c1-11-15(23-10-17-11)8-18-6-13-12(9-21-14(13)7-18)5-16(20)19-3-2-4-22-19;3-2(4,5)1(6)7/h10,12-14H,2-9H2,1H3;(H,6,7)/t12-,13-,14-;/m1./s1.
What are the key properties of 2-[(3S,3aS,6aS)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-1-(1,2-oxazolidin-2-yl)ethanone;2,2,2-trifluoroacetic acid?
2-[(3S,3aS,6aS)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-1-(1,2-oxazolidin-2-yl)ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 451.47 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,3aS,6aS)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-1-(1,2-oxazolidin-2-yl)ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155862691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).