2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-(1,3-thiazol-2-ylmethyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,2]thiazole 1,1-dioxide;2,2,2-trifluoroacetic acid

C16H19F3N4O4S3 — CID 155835187

IUPAC2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-(1,3-thiazol-2-ylmethyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,2]thiazole 1,1-dioxide;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CC3CN(Cc4nccs4)CC3S2(=O)=O)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H18N4O2S3.C2HF3O2/c1-10-16-12(9-22-10)6-18-5-11-4-17(7-13(11)23(18,19)20)8-14-15-2-3-21-14;3-2(4,5)1(6)7/h2-3,9,11,13H,4-8H2,1H3;(H,6,7)
InChIKeyMLHVLXJIUPMXFL-UHFFFAOYSA-N
MW484.55 g/mol
LogP2.19
Rot. Bonds4

About 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-(1,3-thiazol-2-ylmethyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,2]thiazole 1,1-dioxide;2,2,2-trifluoroacetic acid

2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-(1,3-thiazol-2-ylmethyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,2]thiazole 1,1-dioxide;2,2,2-trifluoroacetic acid (PubChem CID 155835187) has the molecular formula C16H19F3N4O4S3 and a molecular weight of 484.55 g/mol. Its IUPAC name is 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-(1,3-thiazol-2-ylmethyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,2]thiazole 1,1-dioxide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-(1,3-thiazol-2-ylmethyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,2]thiazole 1,1-dioxide;2,2,2-trifluoroacetic acid
PubChem CID155835187
Molecular FormulaC16H19F3N4O4S3
Molecular Weight484.55 g/mol
Exact Mass484.05
IUPAC Name2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-(1,3-thiazol-2-ylmethyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,2]thiazole 1,1-dioxide;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CC3CN(Cc4nccs4)CC3S2(=O)=O)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H18N4O2S3.C2HF3O2/c1-10-16-12(9-22-10)6-18-5-11-4-17(7-13(11)23(18,19)20)8-14-15-2-3-21-14;3-2(4,5)1(6)7/h2-3,9,11,13H,4-8H2,1H3;(H,6,7)
InChIKeyMLHVLXJIUPMXFL-UHFFFAOYSA-N
XLogP2.19
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-(1,3-thiazol-2-ylmethyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,2]thiazole 1,1-dioxide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-(1,3-thiazol-2-ylmethyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,2]thiazole 1,1-dioxide;2,2,2-trifluoroacetic acid (CID 155835187) is 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-(1,3-thiazol-2-ylmethyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,2]thiazole 1,1-dioxide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-(1,3-thiazol-2-ylmethyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,2]thiazole 1,1-dioxide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-(1,3-thiazol-2-ylmethyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,2]thiazole 1,1-dioxide;2,2,2-trifluoroacetic acid is Cc1nc(CN2CC3CN(Cc4nccs4)CC3S2(=O)=O)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-(1,3-thiazol-2-ylmethyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,2]thiazole 1,1-dioxide;2,2,2-trifluoroacetic acid?
The InChIKey is MLHVLXJIUPMXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S3.C2HF3O2/c1-10-16-12(9-22-10)6-18-5-11-4-17(7-13(11)23(18,19)20)8-14-15-2-3-21-14;3-2(4,5)1(6)7/h2-3,9,11,13H,4-8H2,1H3;(H,6,7).
What are the key properties of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-(1,3-thiazol-2-ylmethyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,2]thiazole 1,1-dioxide;2,2,2-trifluoroacetic acid?
2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-(1,3-thiazol-2-ylmethyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,2]thiazole 1,1-dioxide;2,2,2-trifluoroacetic acid has a molecular weight of 484.55 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-(1,3-thiazol-2-ylmethyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,2]thiazole 1,1-dioxide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155835187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).