3-(2-ethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine;hydrobromide

C13H17BrN2O3S2 — CID 146051989

IUPAC3-(2-ethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine;hydrobromide
SMILESBr.[H]/N=C1\SC2CS(=O)(=O)CC2N1c1ccccc1OCC
InChIInChI=1S/C13H16N2O3S2.BrH/c1-2-18-11-6-4-3-5-9(11)15-10-7-20(16,17)8-12(10)19-13(15)14;/h3-6,10,12,14H,2,7-8H2,1H3;1H/b14-13-;
InChIKeyXTWIZCOLHZJUHT-HPWRNOGASA-N
MW393.33 g/mol
LogP2.32
Rot. Bonds3

About 3-(2-ethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine;hydrobromide

3-(2-ethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine;hydrobromide (PubChem CID 146051989) has the molecular formula C13H17BrN2O3S2 and a molecular weight of 393.33 g/mol. Its IUPAC name is 3-(2-ethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine;hydrobromide.

Molecular Properties

Compound Name3-(2-ethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine;hydrobromide
PubChem CID146051989
Molecular FormulaC13H17BrN2O3S2
Molecular Weight393.33 g/mol
Exact Mass391.99
IUPAC Name3-(2-ethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine;hydrobromide
SMILESBr.[H]/N=C1\SC2CS(=O)(=O)CC2N1c1ccccc1OCC
InChIInChI=1S/C13H16N2O3S2.BrH/c1-2-18-11-6-4-3-5-9(11)15-10-7-20(16,17)8-12(10)19-13(15)14;/h3-6,10,12,14H,2,7-8H2,1H3;1H/b14-13-;
InChIKeyXTWIZCOLHZJUHT-HPWRNOGASA-N
XLogP2.32
TPSA70.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.33
LogP ≤ 52.32
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

3-(2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine;hydrobromide
CID 52994968
N-[(3aS,6aR)-3-(2-ethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]butanamide
CID 51566771
(3aR,6aR)-3-(2,4-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine
CID 11909476
(3aS,6aS)-3-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine
CID 7720406
(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,6aR)-1-(4-chlorophenyl)-3-(2-ethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 9196347
(3aS,6aS)-3-(3,4-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine
CID 7537578
1-[(3aR,9aS)-2,2-dioxo-1,3,3a,9a-tetrahydrothieno[3,4-b][1,4]benzothiazin-9-yl]propan-1-one
CID 99975353
(3aR,6aS)-3-[(2-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine
CID 124577268
(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
(3aR,6aS)-2-imino-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-3-amine
CID 11879062

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine;hydrobromide?
The IUPAC name of 3-(2-ethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine;hydrobromide (CID 146051989) is 3-(2-ethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine;hydrobromide.
What is the SMILES notation for 3-(2-ethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine;hydrobromide?
The canonical SMILES for 3-(2-ethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine;hydrobromide is Br.[H]/N=C1\SC2CS(=O)(=O)CC2N1c1ccccc1OCC.
What is the InChIKey of 3-(2-ethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine;hydrobromide?
The InChIKey is XTWIZCOLHZJUHT-HPWRNOGASA-N. The full InChI is InChI=1S/C13H16N2O3S2.BrH/c1-2-18-11-6-4-3-5-9(11)15-10-7-20(16,17)8-12(10)19-13(15)14;/h3-6,10,12,14H,2,7-8H2,1H3;1H/b14-13-;.
What are the key properties of 3-(2-ethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine;hydrobromide?
3-(2-ethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine;hydrobromide has a molecular weight of 393.33 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine;hydrobromide is sourced from PubChem (CID 146051989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).