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

C18H22F3N3O4S3 — CID 155826722

IUPAC(3aS,6aR)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-[(5-methylthiophen-2-yl)methyl]-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,2]thiazole 1,1-dioxide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2C[C@H]3CN(Cc4csc(C)n4)S(=O)(=O)[C@H]3C2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21N3O2S3.C2HF3O2/c1-11-3-4-15(23-11)8-18-5-13-6-19(24(20,21)16(13)9-18)7-14-10-22-12(2)17-14;3-2(4,5)1(6)7/h3-4,10,13,16H,5-9H2,1-2H3;(H,6,7)/t13-,16-;/m0./s1
InChIKeyYYTRBZMDLLOEEX-LINSIKMZSA-N
MW497.59 g/mol
LogP3.10
Rot. Bonds4

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

(3aS,6aR)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-[(5-methylthiophen-2-yl)methyl]-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,2]thiazole 1,1-dioxide;2,2,2-trifluoroacetic acid (PubChem CID 155826722) has the molecular formula C18H22F3N3O4S3 and a molecular weight of 497.59 g/mol. Its IUPAC name is (3aS,6aR)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-[(5-methylthiophen-2-yl)methyl]-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,2]thiazole 1,1-dioxide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-[(5-methylthiophen-2-yl)methyl]-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,2]thiazole 1,1-dioxide;2,2,2-trifluoroacetic acid
PubChem CID155826722
Molecular FormulaC18H22F3N3O4S3
Molecular Weight497.59 g/mol
Exact Mass497.07
IUPAC Name(3aS,6aR)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-[(5-methylthiophen-2-yl)methyl]-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,2]thiazole 1,1-dioxide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2C[C@H]3CN(Cc4csc(C)n4)S(=O)(=O)[C@H]3C2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21N3O2S3.C2HF3O2/c1-11-3-4-15(23-11)8-18-5-13-6-19(24(20,21)16(13)9-18)7-14-10-22-12(2)17-14;3-2(4,5)1(6)7/h3-4,10,13,16H,5-9H2,1-2H3;(H,6,7)/t13-,16-;/m0./s1
InChIKeyYYTRBZMDLLOEEX-LINSIKMZSA-N
XLogP3.10
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3aS,6aR)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-[(5-methylthiophen-2-yl)methyl]-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,2]thiazole 1,1-dioxide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-[(5-methylthiophen-2-yl)methyl]-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 (3aS,6aR)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-[(5-methylthiophen-2-yl)methyl]-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,2]thiazole 1,1-dioxide;2,2,2-trifluoroacetic acid (CID 155826722) is (3aS,6aR)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-[(5-methylthiophen-2-yl)methyl]-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 (3aS,6aR)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-[(5-methylthiophen-2-yl)methyl]-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 (3aS,6aR)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-[(5-methylthiophen-2-yl)methyl]-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,2]thiazole 1,1-dioxide;2,2,2-trifluoroacetic acid is Cc1ccc(CN2C[C@H]3CN(Cc4csc(C)n4)S(=O)(=O)[C@H]3C2)s1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aS,6aR)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-[(5-methylthiophen-2-yl)methyl]-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,2]thiazole 1,1-dioxide;2,2,2-trifluoroacetic acid?
The InChIKey is YYTRBZMDLLOEEX-LINSIKMZSA-N. The full InChI is InChI=1S/C16H21N3O2S3.C2HF3O2/c1-11-3-4-15(23-11)8-18-5-13-6-19(24(20,21)16(13)9-18)7-14-10-22-12(2)17-14;3-2(4,5)1(6)7/h3-4,10,13,16H,5-9H2,1-2H3;(H,6,7)/t13-,16-;/m0./s1.
What are the key properties of (3aS,6aR)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-[(5-methylthiophen-2-yl)methyl]-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,2]thiazole 1,1-dioxide;2,2,2-trifluoroacetic acid?
(3aS,6aR)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-[(5-methylthiophen-2-yl)methyl]-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 497.59 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-[(5-methylthiophen-2-yl)methyl]-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 155826722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).