2-[(3aS,6aR)-2-imino-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-3-yl]-1-phenylethanone

C13H14N2O3S2 — CID 11905138

IUPAC2-[(3aS,6aR)-2-imino-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-3-yl]-1-phenylethanone
SMILES[H]/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1CC(=O)c1ccccc1
InChIInChI=1S/C13H14N2O3S2/c14-13-15(6-11(16)9-4-2-1-3-5-9)10-7-20(17,18)8-12(10)19-13/h1-5,10,12,14H,6-8H2/b14-13-/t10-,12-/m0/s1
InChIKeyXGFAGMHTCRTIIH-RNNWNBAISA-N
MW310.40 g/mol
LogP1.02
Rot. Bonds3

About 2-[(3aS,6aR)-2-imino-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-3-yl]-1-phenylethanone

2-[(3aS,6aR)-2-imino-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-3-yl]-1-phenylethanone (PubChem CID 11905138) has the molecular formula C13H14N2O3S2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 2-[(3aS,6aR)-2-imino-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-3-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[(3aS,6aR)-2-imino-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-3-yl]-1-phenylethanone
PubChem CID11905138
Molecular FormulaC13H14N2O3S2
Molecular Weight310.40 g/mol
Exact Mass310.04
IUPAC Name2-[(3aS,6aR)-2-imino-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-3-yl]-1-phenylethanone
SMILES[H]/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1CC(=O)c1ccccc1
InChIInChI=1S/C13H14N2O3S2/c14-13-15(6-11(16)9-4-2-1-3-5-9)10-7-20(17,18)8-12(10)19-13/h1-5,10,12,14H,6-8H2/b14-13-/t10-,12-/m0/s1
InChIKeyXGFAGMHTCRTIIH-RNNWNBAISA-N
XLogP1.02
TPSA78.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(3aR,6aS)-3-[(2-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine
CID 124577268
(3aS,6aR)-3-ethyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine
CID 9122940
(3aS,6aS)-3-[(4-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine
CID 7138688
3-(2-ethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine
CID 5004802
2-(2-imino-4-methyl-5-phenyl-1,3-thiazolidin-3-yl)-1-phenylethanone;hydrobromide
CID 161308037
(3aS,6aR)-3-(1,3-benzodioxol-5-ylmethyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine
CID 11907818
(3aR,6aS)-2-imino-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-3-amine
CID 11879062
(3aS,6aS)-3-[(3,4-dimethoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine
CID 98446778
3-(2-ethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine;hydrobromide
CID 146051989
(3aR,6aR)-3-(2-methylsulfanylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine
CID 11911310
(3aS,6aS)-3-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine
CID 7720406
(3aR,6aR)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine;hydrobromide
CID 173262665

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,6aR)-2-imino-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-3-yl]-1-phenylethanone?
The IUPAC name of 2-[(3aS,6aR)-2-imino-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-3-yl]-1-phenylethanone (CID 11905138) is 2-[(3aS,6aR)-2-imino-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-3-yl]-1-phenylethanone.
What is the SMILES notation for 2-[(3aS,6aR)-2-imino-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-3-yl]-1-phenylethanone?
The canonical SMILES for 2-[(3aS,6aR)-2-imino-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-3-yl]-1-phenylethanone is [H]/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1CC(=O)c1ccccc1.
What is the InChIKey of 2-[(3aS,6aR)-2-imino-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-3-yl]-1-phenylethanone?
The InChIKey is XGFAGMHTCRTIIH-RNNWNBAISA-N. The full InChI is InChI=1S/C13H14N2O3S2/c14-13-15(6-11(16)9-4-2-1-3-5-9)10-7-20(17,18)8-12(10)19-13/h1-5,10,12,14H,6-8H2/b14-13-/t10-,12-/m0/s1.
What are the key properties of 2-[(3aS,6aR)-2-imino-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-3-yl]-1-phenylethanone?
2-[(3aS,6aR)-2-imino-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-3-yl]-1-phenylethanone has a molecular weight of 310.40 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,6aR)-2-imino-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-3-yl]-1-phenylethanone is sourced from PubChem (CID 11905138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).