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

C13H17BrN2O4S2 — CID 52994898

IUPAC3-(3,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine;hydrobromide
SMILESBr.[H]/N=C1\SC2CS(=O)(=O)CC2N1c1ccc(OC)c(OC)c1
InChIInChI=1S/C13H16N2O4S2.BrH/c1-18-10-4-3-8(5-11(10)19-2)15-9-6-21(16,17)7-12(9)20-13(15)14;/h3-5,9,12,14H,6-7H2,1-2H3;1H/b14-13-;
InChIKeyDDXVZSFFEGNOOR-HPWRNOGASA-N
MW409.33 g/mol
LogP1.94
Rot. Bonds3

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

3-(3,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine;hydrobromide (PubChem CID 52994898) has the molecular formula C13H17BrN2O4S2 and a molecular weight of 409.33 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine;hydrobromide.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine;hydrobromide
PubChem CID52994898
Molecular FormulaC13H17BrN2O4S2
Molecular Weight409.33 g/mol
Exact Mass407.98
IUPAC Name3-(3,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine;hydrobromide
SMILESBr.[H]/N=C1\SC2CS(=O)(=O)CC2N1c1ccc(OC)c(OC)c1
InChIInChI=1S/C13H16N2O4S2.BrH/c1-18-10-4-3-8(5-11(10)19-2)15-9-6-21(16,17)7-12(9)20-13(15)14;/h3-5,9,12,14H,6-7H2,1-2H3;1H/b14-13-;
InChIKeyDDXVZSFFEGNOOR-HPWRNOGASA-N
XLogP1.94
TPSA79.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.33
LogP ≤ 51.94
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

(3aR,6aS)-3-(2-methoxy-5-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine
CID 7711754
(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,6aS)-3-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine
CID 7720406
(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
(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
(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
(3aR,6aS)-5,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine
CID 7195481
(3aR,6aR)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine
CID 41064557
(3aS,6aR)-3-(3-butoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine
CID 41024801
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-(2,4-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine
CID 11909476

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine;hydrobromide?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine;hydrobromide (CID 52994898) is 3-(3,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine;hydrobromide.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine;hydrobromide?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-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)CC2N1c1ccc(OC)c(OC)c1.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine;hydrobromide?
The InChIKey is DDXVZSFFEGNOOR-HPWRNOGASA-N. The full InChI is InChI=1S/C13H16N2O4S2.BrH/c1-18-10-4-3-8(5-11(10)19-2)15-9-6-21(16,17)7-12(9)20-13(15)14;/h3-5,9,12,14H,6-7H2,1-2H3;1H/b14-13-;.
What are the key properties of 3-(3,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine;hydrobromide?
3-(3,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine;hydrobromide has a molecular weight of 409.33 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine;hydrobromide is sourced from PubChem (CID 52994898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).