5,5-dioxo-3-(pyridin-3-ylmethylideneamino)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine

C11H12N4O2S2 — CID 71829880

IUPAC5,5-dioxo-3-(pyridin-3-ylmethylideneamino)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine
SMILES[H]/N=C1\SC2CS(=O)(=O)CC2N1N=Cc1cccnc1
InChIInChI=1S/C11H12N4O2S2/c12-11-15(14-5-8-2-1-3-13-4-8)9-6-19(16,17)7-10(9)18-11/h1-5,9-10,12H,6-7H2/b12-11-,14-5?
InChIKeyZTFFSJDGXNSQBS-MZKAXULRSA-N
MW296.38 g/mol
LogP0.56
Rot. Bonds2

About 5,5-dioxo-3-(pyridin-3-ylmethylideneamino)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine

5,5-dioxo-3-(pyridin-3-ylmethylideneamino)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine (PubChem CID 71829880) has the molecular formula C11H12N4O2S2 and a molecular weight of 296.38 g/mol. Its IUPAC name is 5,5-dioxo-3-(pyridin-3-ylmethylideneamino)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine.

Molecular Properties

Compound Name5,5-dioxo-3-(pyridin-3-ylmethylideneamino)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine
PubChem CID71829880
Molecular FormulaC11H12N4O2S2
Molecular Weight296.38 g/mol
Exact Mass296.04
IUPAC Name5,5-dioxo-3-(pyridin-3-ylmethylideneamino)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine
SMILES[H]/N=C1\SC2CS(=O)(=O)CC2N1N=Cc1cccnc1
InChIInChI=1S/C11H12N4O2S2/c12-11-15(14-5-8-2-1-3-13-4-8)9-6-19(16,17)7-10(9)18-11/h1-5,9-10,12H,6-7H2/b12-11-,14-5?
InChIKeyZTFFSJDGXNSQBS-MZKAXULRSA-N
XLogP0.56
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.38
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[(3aS,6aS)-2-imino-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-3-yl]iminomethyl]-2,6-ditert-butylphenol
CID 137078103
(3aR,6aS)-2-imino-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-3-amine
CID 11879062
3-(2-ethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine
CID 5004802
3-(2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine;hydrobromide
CID 52994968
(3aS,6aS)-3-(3,4-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine
CID 7537578
(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-(3-iodophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine
CID 99643662
(3aS,6aS)-3-(3-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine
CID 7584214
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
(3aS,6aS)-3-[(4-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine
CID 7138688
(3aR,6aR)-3-(2,4-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine
CID 11909476
3-(2-ethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine;hydrobromide
CID 146051989

Frequently Asked Questions

What is the IUPAC name of 5,5-dioxo-3-(pyridin-3-ylmethylideneamino)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine?
The IUPAC name of 5,5-dioxo-3-(pyridin-3-ylmethylideneamino)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine (CID 71829880) is 5,5-dioxo-3-(pyridin-3-ylmethylideneamino)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine.
What is the SMILES notation for 5,5-dioxo-3-(pyridin-3-ylmethylideneamino)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine?
The canonical SMILES for 5,5-dioxo-3-(pyridin-3-ylmethylideneamino)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine is [H]/N=C1\SC2CS(=O)(=O)CC2N1N=Cc1cccnc1.
What is the InChIKey of 5,5-dioxo-3-(pyridin-3-ylmethylideneamino)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine?
The InChIKey is ZTFFSJDGXNSQBS-MZKAXULRSA-N. The full InChI is InChI=1S/C11H12N4O2S2/c12-11-15(14-5-8-2-1-3-13-4-8)9-6-19(16,17)7-10(9)18-11/h1-5,9-10,12H,6-7H2/b12-11-,14-5?.
What are the key properties of 5,5-dioxo-3-(pyridin-3-ylmethylideneamino)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine?
5,5-dioxo-3-(pyridin-3-ylmethylideneamino)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine has a molecular weight of 296.38 g/mol, XLogP of 0.56, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dioxo-3-(pyridin-3-ylmethylideneamino)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine is sourced from PubChem (CID 71829880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).