(3S,3aR,6aS)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid

C17H20F3N3O4S2 — CID 127021902

IUPAC(3S,3aR,6aS)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid
SMILESCc1nc(CO[C@@H]2CN(Cc3nccs3)[C@@H]3COC[C@@H]32)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H19N3O2S2.C2HF3O2/c1-10-17-11(9-22-10)6-20-14-4-18(5-15-16-2-3-21-15)13-8-19-7-12(13)14;3-2(4,5)1(6)7/h2-3,9,12-14H,4-8H2,1H3;(H,6,7)/t12-,13+,14+;/m0./s1
InChIKeyDXLHYURRYNMGDC-SOIKFHLCSA-N
MW451.49 g/mol
LogP2.96
Rot. Bonds5

About (3S,3aR,6aS)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid

(3S,3aR,6aS)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid (PubChem CID 127021902) has the molecular formula C17H20F3N3O4S2 and a molecular weight of 451.49 g/mol. Its IUPAC name is (3S,3aR,6aS)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3S,3aR,6aS)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid
PubChem CID127021902
Molecular FormulaC17H20F3N3O4S2
Molecular Weight451.49 g/mol
Exact Mass451.08
IUPAC Name(3S,3aR,6aS)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid
SMILESCc1nc(CO[C@@H]2CN(Cc3nccs3)[C@@H]3COC[C@@H]32)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H19N3O2S2.C2HF3O2/c1-10-17-11(9-22-10)6-20-14-4-18(5-15-16-2-3-21-15)13-8-19-7-12(13)14;3-2(4,5)1(6)7/h2-3,9,12-14H,4-8H2,1H3;(H,6,7)/t12-,13+,14+;/m0./s1
InChIKeyDXLHYURRYNMGDC-SOIKFHLCSA-N
XLogP2.96
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3S,3aR,6aS)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6aS)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid?
The IUPAC name of (3S,3aR,6aS)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid (CID 127021902) is (3S,3aR,6aS)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3S,3aR,6aS)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3S,3aR,6aS)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid is Cc1nc(CO[C@@H]2CN(Cc3nccs3)[C@@H]3COC[C@@H]32)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of (3S,3aR,6aS)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid?
The InChIKey is DXLHYURRYNMGDC-SOIKFHLCSA-N. The full InChI is InChI=1S/C15H19N3O2S2.C2HF3O2/c1-10-17-11(9-22-10)6-20-14-4-18(5-15-16-2-3-21-15)13-8-19-7-12(13)14;3-2(4,5)1(6)7/h2-3,9,12-14H,4-8H2,1H3;(H,6,7)/t12-,13+,14+;/m0./s1.
What are the key properties of (3S,3aR,6aS)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid?
(3S,3aR,6aS)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid has a molecular weight of 451.49 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6aS)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127021902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).