(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

C15H21BrN2O4S2 — CID 173262665

IUPAC(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
SMILESBr.[H]/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C15H20N2O4S2.BrH/c1-20-12-4-3-10(7-13(12)21-2)5-6-17-11-8-23(18,19)9-14(11)22-15(17)16;/h3-4,7,11,14,16H,5-6,8-9H2,1-2H3;1H/b16-15-;/t11-,14+;/m1./s1
InChIKeyDDQSHUUGJPMOCT-HZZQNXLZSA-N
MW437.38 g/mol
LogP1.97
Rot. Bonds5

About (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

(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 (PubChem CID 173262665) has the molecular formula C15H21BrN2O4S2 and a molecular weight of 437.38 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID173262665
Molecular FormulaC15H21BrN2O4S2
Molecular Weight437.38 g/mol
Exact Mass436.01
IUPAC Name(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
SMILESBr.[H]/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C15H20N2O4S2.BrH/c1-20-12-4-3-10(7-13(12)21-2)5-6-17-11-8-23(18,19)9-14(11)22-15(17)16;/h3-4,7,11,14,16H,5-6,8-9H2,1-2H3;1H/b16-15-;/t11-,14+;/m1./s1
InChIKeyDDQSHUUGJPMOCT-HZZQNXLZSA-N
XLogP1.97
TPSA79.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.38
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Br.[H]/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(OC)c(OC)c1.
What is the InChIKey of (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?
The InChIKey is DDQSHUUGJPMOCT-HZZQNXLZSA-N. The full InChI is InChI=1S/C15H20N2O4S2.BrH/c1-20-12-4-3-10(7-13(12)21-2)5-6-17-11-8-23(18,19)9-14(11)22-15(17)16;/h3-4,7,11,14,16H,5-6,8-9H2,1-2H3;1H/b16-15-;/t11-,14+;/m1./s1.
What are the key properties of (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?
(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 has a molecular weight of 437.38 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 173262665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).