[(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]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid

C17H22F3N3O5S — CID 155862684

IUPAC[(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]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1ncsc1CN1C[C@H]2[C@@H](C1)OC[C@H]2C(=O)N1CCCO1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21N3O3S.C2HF3O2/c1-10-14(22-9-16-10)7-17-5-11-12(8-20-13(11)6-17)15(19)18-3-2-4-21-18;3-2(4,5)1(6)7/h9,11-13H,2-8H2,1H3;(H,6,7)/t11-,12-,13-;/m1./s1
InChIKeyHWIWSIDPYGVVLP-NLPVPVDASA-N
MW437.44 g/mol
LogP1.70
Rot. Bonds3

About [(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]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid

[(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]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155862684) has the molecular formula C17H22F3N3O5S and a molecular weight of 437.44 g/mol. Its IUPAC name is [(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]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(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]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155862684
Molecular FormulaC17H22F3N3O5S
Molecular Weight437.44 g/mol
Exact Mass437.12
IUPAC Name[(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]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1ncsc1CN1C[C@H]2[C@@H](C1)OC[C@H]2C(=O)N1CCCO1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21N3O3S.C2HF3O2/c1-10-14(22-9-16-10)7-17-5-11-12(8-20-13(11)6-17)15(19)18-3-2-4-21-18;3-2(4,5)1(6)7/h9,11-13H,2-8H2,1H3;(H,6,7)/t11-,12-,13-;/m1./s1
InChIKeyHWIWSIDPYGVVLP-NLPVPVDASA-N
XLogP1.70
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.44
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(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]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(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]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid (CID 155862684) is [(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]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(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]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(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]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid is Cc1ncsc1CN1C[C@H]2[C@@H](C1)OC[C@H]2C(=O)N1CCCO1.O=C(O)C(F)(F)F.
What is the InChIKey of [(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]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is HWIWSIDPYGVVLP-NLPVPVDASA-N. The full InChI is InChI=1S/C15H21N3O3S.C2HF3O2/c1-10-14(22-9-16-10)7-17-5-11-12(8-20-13(11)6-17)15(19)18-3-2-4-21-18;3-2(4,5)1(6)7/h9,11-13H,2-8H2,1H3;(H,6,7)/t11-,12-,13-;/m1./s1.
What are the key properties of [(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]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid?
[(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]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 437.44 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155862684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).