N-[(3aS,6aR)-3-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-chloroacetamide

C8H11ClN2O3S2 — CID 41111726

IUPACN-[(3aS,6aR)-3-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-chloroacetamide
SMILESCN1/C(=N/C(=O)CCl)S[C@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C8H11ClN2O3S2/c1-11-5-3-16(13,14)4-6(5)15-8(11)10-7(12)2-9/h5-6H,2-4H2,1H3/b10-8-/t5-,6-/m0/s1
InChIKeyJAKDZJVSEIUEES-WEYCPKQKSA-N
MW282.77 g/mol
LogP-0.05
Rot. Bonds1

About N-[(3aS,6aR)-3-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-chloroacetamide

N-[(3aS,6aR)-3-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-chloroacetamide (PubChem CID 41111726) has the molecular formula C8H11ClN2O3S2 and a molecular weight of 282.77 g/mol. Its IUPAC name is N-[(3aS,6aR)-3-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-chloroacetamide.

Molecular Properties

Compound NameN-[(3aS,6aR)-3-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-chloroacetamide
PubChem CID41111726
Molecular FormulaC8H11ClN2O3S2
Molecular Weight282.77 g/mol
Exact Mass281.99
IUPAC NameN-[(3aS,6aR)-3-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-chloroacetamide
SMILESCN1/C(=N/C(=O)CCl)S[C@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C8H11ClN2O3S2/c1-11-5-3-16(13,14)4-6(5)15-8(11)10-7(12)2-9/h5-6H,2-4H2,1H3/b10-8-/t5-,6-/m0/s1
InChIKeyJAKDZJVSEIUEES-WEYCPKQKSA-N
XLogP-0.05
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3aR,6aR)-3-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide
CID 41090150
N-[(3aR,6aR)-3-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-methylbutanamide
CID 41130706
N-[(3aS,6aR)-3-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methoxyacetamide
CID 41091357
N-[(3aS,6aS)-3-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide
CID 41091391
N-[3-(4-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-chloroacetamide
CID 43838487
N-[(3aR,6aS)-3-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-fluorophenyl)acetamide
CID 41063245
N-[(3aS,6aR)-3-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenoxy)acetamide
CID 40917253
(2S)-N-[(3aR,6aS)-3-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylbutanamide
CID 124765206
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
N-[(3aS,6aS)-3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-chloroacetamide
CID 39735980
N-[(3aR,6aS)-3-(2-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-chloroacetamide
CID 39878631
N-[(3aS,6aR)-3-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3-methylphenyl)acetamide
CID 39734274

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,6aR)-3-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-chloroacetamide?
The IUPAC name of N-[(3aS,6aR)-3-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-chloroacetamide (CID 41111726) is N-[(3aS,6aR)-3-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-chloroacetamide.
What is the SMILES notation for N-[(3aS,6aR)-3-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-chloroacetamide?
The canonical SMILES for N-[(3aS,6aR)-3-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-chloroacetamide is CN1/C(=N/C(=O)CCl)S[C@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of N-[(3aS,6aR)-3-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-chloroacetamide?
The InChIKey is JAKDZJVSEIUEES-WEYCPKQKSA-N. The full InChI is InChI=1S/C8H11ClN2O3S2/c1-11-5-3-16(13,14)4-6(5)15-8(11)10-7(12)2-9/h5-6H,2-4H2,1H3/b10-8-/t5-,6-/m0/s1.
What are the key properties of N-[(3aS,6aR)-3-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-chloroacetamide?
N-[(3aS,6aR)-3-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-chloroacetamide has a molecular weight of 282.77 g/mol, XLogP of -0.05, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,6aR)-3-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-chloroacetamide is sourced from PubChem (CID 41111726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).