N-[3-(2,6-diethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]pentanamide

C20H28N2O3S2 — CID 43838966

IUPACN-[3-(2,6-diethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]pentanamide
SMILESCCCCC(=O)/N=C1\SC2CS(=O)(=O)CC2N1c1c(CC)cccc1CC
InChIInChI=1S/C20H28N2O3S2/c1-4-7-11-18(23)21-20-22(16-12-27(24,25)13-17(16)26-20)19-14(5-2)9-8-10-15(19)6-3/h8-10,16-17H,4-7,11-13H2,1-3H3/b21-20-
InChIKeyBSFLQTRVYQUBHR-MRCUWXFGSA-N
MW408.59 g/mol
LogP3.60
Rot. Bonds6

About N-[3-(2,6-diethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]pentanamide

N-[3-(2,6-diethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]pentanamide (PubChem CID 43838966) has the molecular formula C20H28N2O3S2 and a molecular weight of 408.59 g/mol. Its IUPAC name is N-[3-(2,6-diethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]pentanamide.

Molecular Properties

Compound NameN-[3-(2,6-diethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]pentanamide
PubChem CID43838966
Molecular FormulaC20H28N2O3S2
Molecular Weight408.59 g/mol
Exact Mass408.15
IUPAC NameN-[3-(2,6-diethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]pentanamide
SMILESCCCCC(=O)/N=C1\SC2CS(=O)(=O)CC2N1c1c(CC)cccc1CC
InChIInChI=1S/C20H28N2O3S2/c1-4-7-11-18(23)21-20-22(16-12-27(24,25)13-17(16)26-20)19-14(5-2)9-8-10-15(19)6-3/h8-10,16-17H,4-7,11-13H2,1-3H3/b21-20-
InChIKeyBSFLQTRVYQUBHR-MRCUWXFGSA-N
XLogP3.60
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.59
LogP ≤ 53.60
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-[(3aS,6aR)-3-(2,6-diethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-methylbutanamide
CID 39741451
N-[(3aS,6aR)-3-(2,6-diethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-cyanoacetamide
CID 39882790
N-[(3aR,6aR)-3-(2,6-diethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-cyanoacetamide
CID 39882789
N-[3-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]pentanamide
CID 43837595
N-[(3aS,6aS)-3-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]pentanamide
CID 39739779
N-[(3aS,6aR)-3-(2,6-diethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenyl)acetamide
CID 39741439
N-[(3aR,6aR)-3-(3-iodophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]pentanamide
CID 39882885
N-[3-(2,6-diethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3-methylphenyl)acetamide
CID 43838979
N-[(3aR,6aR)-3-(2,6-diethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(2-methoxyphenyl)acetamide
CID 39741474
N-[(3aS,6aR)-5,5-dioxo-3-(2-propan-2-ylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]pentanamide
CID 39741303
N-[(3aR,6aS)-3-(2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]pentanamide
CID 39737545
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

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,6-diethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]pentanamide?
The IUPAC name of N-[3-(2,6-diethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]pentanamide (CID 43838966) is N-[3-(2,6-diethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]pentanamide.
What is the SMILES notation for N-[3-(2,6-diethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]pentanamide?
The canonical SMILES for N-[3-(2,6-diethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]pentanamide is CCCCC(=O)/N=C1\SC2CS(=O)(=O)CC2N1c1c(CC)cccc1CC.
What is the InChIKey of N-[3-(2,6-diethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]pentanamide?
The InChIKey is BSFLQTRVYQUBHR-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H28N2O3S2/c1-4-7-11-18(23)21-20-22(16-12-27(24,25)13-17(16)26-20)19-14(5-2)9-8-10-15(19)6-3/h8-10,16-17H,4-7,11-13H2,1-3H3/b21-20-.
What are the key properties of N-[3-(2,6-diethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]pentanamide?
N-[3-(2,6-diethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]pentanamide has a molecular weight of 408.59 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,6-diethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]pentanamide is sourced from PubChem (CID 43838966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).