N-[(3aS,6aS)-3-(4-bromo-2,6-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]benzamide

C20H19BrN2O3S2 — CID 39879763

IUPACN-[(3aS,6aS)-3-(4-bromo-2,6-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]benzamide
SMILESCc1cc(Br)cc(C)c1N1/C(=N/C(=O)c2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C20H19BrN2O3S2/c1-12-8-15(21)9-13(2)18(12)23-16-10-28(25,26)11-17(16)27-20(23)22-19(24)14-6-4-3-5-7-14/h3-9,16-17H,10-11H2,1-2H3/b22-20-/t16-,17+/m0/s1
InChIKeyQGLJRLACYOCSEB-HCYZZJFPSA-N
MW479.42 g/mol
LogP3.98
Rot. Bonds2

About N-[(3aS,6aS)-3-(4-bromo-2,6-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]benzamide

N-[(3aS,6aS)-3-(4-bromo-2,6-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]benzamide (PubChem CID 39879763) has the molecular formula C20H19BrN2O3S2 and a molecular weight of 479.42 g/mol. Its IUPAC name is N-[(3aS,6aS)-3-(4-bromo-2,6-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]benzamide.

Molecular Properties

Compound NameN-[(3aS,6aS)-3-(4-bromo-2,6-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]benzamide
PubChem CID39879763
Molecular FormulaC20H19BrN2O3S2
Molecular Weight479.42 g/mol
Exact Mass478.00
IUPAC NameN-[(3aS,6aS)-3-(4-bromo-2,6-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]benzamide
SMILESCc1cc(Br)cc(C)c1N1/C(=N/C(=O)c2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C20H19BrN2O3S2/c1-12-8-15(21)9-13(2)18(12)23-16-10-28(25,26)11-17(16)27-20(23)22-19(24)14-6-4-3-5-7-14/h3-9,16-17H,10-11H2,1-2H3/b22-20-/t16-,17+/m0/s1
InChIKeyQGLJRLACYOCSEB-HCYZZJFPSA-N
XLogP3.98
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.42
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(3aS,6aS)-3-(4-bromo-2,6-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]benzamide with MolForge

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Related Compounds

N-[(3aR,6aS)-3-(2,6-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]benzamide
CID 39738685
N-[(3aR,6aS)-3-(4-bromo-2,6-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-phenylpropanamide
CID 39879794
N-[(3aR,6aS)-3-(3,4-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]benzamide
CID 34207901
N-[(3aR,6aS)-3-(4-bromo-2,6-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-chloroacetamide
CID 39879818
4-[[(3aR,6aS)-3-(4-bromo-2,6-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoic acid
CID 40991077
4-[[(3aR,6aR)-3-(4-bromo-2,6-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoic acid
CID 41044243
N-[(3aR,6aR)-3-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]benzamide
CID 7312494
5-[[(3aS,6aS)-3-(4-bromo-2,6-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid
CID 40941446
N-[(3aR,6aR)-3-(3-fluoro-4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]benzamide
CID 39879940
N-[3-(4-bromo-2,6-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-methylbutanamide
CID 43838581
N-[(3aR,6aS)-3-(4-bromo-2,6-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]pentanamide
CID 39879766
4-bromo-N-[3-(4-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]benzamide
CID 4504924

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,6aS)-3-(4-bromo-2,6-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]benzamide?
The IUPAC name of N-[(3aS,6aS)-3-(4-bromo-2,6-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]benzamide (CID 39879763) is N-[(3aS,6aS)-3-(4-bromo-2,6-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]benzamide.
What is the SMILES notation for N-[(3aS,6aS)-3-(4-bromo-2,6-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]benzamide?
The canonical SMILES for N-[(3aS,6aS)-3-(4-bromo-2,6-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]benzamide is Cc1cc(Br)cc(C)c1N1/C(=N/C(=O)c2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of N-[(3aS,6aS)-3-(4-bromo-2,6-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]benzamide?
The InChIKey is QGLJRLACYOCSEB-HCYZZJFPSA-N. The full InChI is InChI=1S/C20H19BrN2O3S2/c1-12-8-15(21)9-13(2)18(12)23-16-10-28(25,26)11-17(16)27-20(23)22-19(24)14-6-4-3-5-7-14/h3-9,16-17H,10-11H2,1-2H3/b22-20-/t16-,17+/m0/s1.
What are the key properties of N-[(3aS,6aS)-3-(4-bromo-2,6-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]benzamide?
N-[(3aS,6aS)-3-(4-bromo-2,6-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]benzamide has a molecular weight of 479.42 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,6aS)-3-(4-bromo-2,6-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]benzamide is sourced from PubChem (CID 39879763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).