N-[(3aR,6aR)-3-(4-bromo-2-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide

C13H12BrClN2O3S2 — CID 40983930

IUPACN-[(3aR,6aR)-3-(4-bromo-2-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide
SMILESCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl
InChIInChI=1S/C13H12BrClN2O3S2/c1-7(18)16-13-17(10-3-2-8(14)4-9(10)15)11-5-22(19,20)6-12(11)21-13/h2-4,11-12H,5-6H2,1H3/b16-13-/t11-,12+/m1/s1
InChIKeyWQYPYONVBUROEM-AUHJOAGFSA-N
MW423.74 g/mol
LogP2.72
Rot. Bonds1

About N-[(3aR,6aR)-3-(4-bromo-2-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide

N-[(3aR,6aR)-3-(4-bromo-2-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide (PubChem CID 40983930) has the molecular formula C13H12BrClN2O3S2 and a molecular weight of 423.74 g/mol. Its IUPAC name is N-[(3aR,6aR)-3-(4-bromo-2-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide.

Molecular Properties

Compound NameN-[(3aR,6aR)-3-(4-bromo-2-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide
PubChem CID40983930
Molecular FormulaC13H12BrClN2O3S2
Molecular Weight423.74 g/mol
Exact Mass421.92
IUPAC NameN-[(3aR,6aR)-3-(4-bromo-2-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide
SMILESCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl
InChIInChI=1S/C13H12BrClN2O3S2/c1-7(18)16-13-17(10-3-2-8(14)4-9(10)15)11-5-22(19,20)6-12(11)21-13/h2-4,11-12H,5-6H2,1H3/b16-13-/t11-,12+/m1/s1
InChIKeyWQYPYONVBUROEM-AUHJOAGFSA-N
XLogP2.72
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.74
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3aR,6aR)-3-(2-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide
CID 7711437
N-[(3aR,6aS)-3-(4-bromo-2-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]pentanamide
CID 39882603
(2S)-N-[(3aS,6aR)-3-(4-bromo-2-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylbutanamide
CID 39882632
(2S)-N-[(3aR,6aS)-3-(4-bromo-2-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylbutanamide
CID 124764706
2-[2-[[(3aR,6aR)-3-(4-bromo-2-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethoxy]acetic acid
CID 39882612
N-[3-(4-bromo-2-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3-methylphenyl)acetamide
CID 43838841
N-[3-(4-bromo-2-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxyacetamide
CID 43838832
N-[(3aS,6aR)-3-(4-bromo-2-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(2-methoxyphenyl)acetamide
CID 98192201
N-[(3aS,6aS)-3-(5-chloro-2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide
CID 39736717
N-[(3aS,6aR)-3-(2,4-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide
CID 39879231
N-[(3aR,6aR)-3-(2,4-difluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide
CID 7655227
N-[(3aR,6aR)-3-(2,4-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2,2-dimethylpropanamide
CID 39879169

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,6aR)-3-(4-bromo-2-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide?
The IUPAC name of N-[(3aR,6aR)-3-(4-bromo-2-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide (CID 40983930) is N-[(3aR,6aR)-3-(4-bromo-2-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide.
What is the SMILES notation for N-[(3aR,6aR)-3-(4-bromo-2-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide?
The canonical SMILES for N-[(3aR,6aR)-3-(4-bromo-2-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide is CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl.
What is the InChIKey of N-[(3aR,6aR)-3-(4-bromo-2-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide?
The InChIKey is WQYPYONVBUROEM-AUHJOAGFSA-N. The full InChI is InChI=1S/C13H12BrClN2O3S2/c1-7(18)16-13-17(10-3-2-8(14)4-9(10)15)11-5-22(19,20)6-12(11)21-13/h2-4,11-12H,5-6H2,1H3/b16-13-/t11-,12+/m1/s1.
What are the key properties of N-[(3aR,6aR)-3-(4-bromo-2-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide?
N-[(3aR,6aR)-3-(4-bromo-2-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide has a molecular weight of 423.74 g/mol, XLogP of 2.72, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,6aR)-3-(4-bromo-2-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide is sourced from PubChem (CID 40983930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).