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

C18H23ClN2O3S2 — CID 28951784

IUPACN-[(3aS,6aS)-3-[(2-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-ethylbutanamide
SMILESCCC(CC)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl
InChIInChI=1S/C18H23ClN2O3S2/c1-3-12(4-2)17(22)20-18-21(9-13-7-5-6-8-14(13)19)15-10-26(23,24)11-16(15)25-18/h5-8,12,15-16H,3-4,9-11H2,1-2H3/b20-18-/t15-,16+/m0/s1
InChIKeyJPRNHRXTSSLUMC-SKOAFDGASA-N
MW414.98 g/mol
LogP3.37
Rot. Bonds5

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

N-[(3aS,6aS)-3-[(2-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-ethylbutanamide (PubChem CID 28951784) has the molecular formula C18H23ClN2O3S2 and a molecular weight of 414.98 g/mol. Its IUPAC name is N-[(3aS,6aS)-3-[(2-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-ethylbutanamide.

Molecular Properties

Compound NameN-[(3aS,6aS)-3-[(2-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-ethylbutanamide
PubChem CID28951784
Molecular FormulaC18H23ClN2O3S2
Molecular Weight414.98 g/mol
Exact Mass414.08
IUPAC NameN-[(3aS,6aS)-3-[(2-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-ethylbutanamide
SMILESCCC(CC)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl
InChIInChI=1S/C18H23ClN2O3S2/c1-3-12(4-2)17(22)20-18-21(9-13-7-5-6-8-14(13)19)15-10-26(23,24)11-16(15)25-18/h5-8,12,15-16H,3-4,9-11H2,1-2H3/b20-18-/t15-,16+/m0/s1
InChIKeyJPRNHRXTSSLUMC-SKOAFDGASA-N
XLogP3.37
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.98
LogP ≤ 53.37
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,6aS)-3-[(2-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-ethylbutanamide
CID 7633173
N-[(3aR,6aS)-3-[(4-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-ethylbutanamide
CID 28951706
N-[(3aS,6aR)-3-(2,6-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-ethylbutanamide
CID 39878850
N-[(3aS,6aS)-3-[(2-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-phenylpropanamide
CID 40962837
(2S)-N-[(3aS,6aR)-3-benzyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylbutanamide
CID 39737616
N-[(3aS,6aS)-3-[(2-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3-methylphenyl)acetamide
CID 39736607
N-[(3aS,6aR)-3-[(4-methylphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(2-chlorophenyl)acetamide
CID 39736089
N-[(3aR,6aR)-3-[(4-methylphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(2-chlorophenyl)acetamide
CID 39736087
N-[(3aR,6aR)-3-[(2-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenoxy)acetamide
CID 39736558
2-(2-chlorophenyl)-N-[3-[(4-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide
CID 43837801
N-[(3aR,6aR)-3-(2,4-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-ethylbutanamide
CID 39879237
N-[(3aS,6aR)-3-(2,5-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-ethylbutanamide
CID 39882578

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,6aS)-3-[(2-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-ethylbutanamide?
The IUPAC name of N-[(3aS,6aS)-3-[(2-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-ethylbutanamide (CID 28951784) is N-[(3aS,6aS)-3-[(2-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-ethylbutanamide.
What is the SMILES notation for N-[(3aS,6aS)-3-[(2-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-ethylbutanamide?
The canonical SMILES for N-[(3aS,6aS)-3-[(2-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-ethylbutanamide is CCC(CC)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl.
What is the InChIKey of N-[(3aS,6aS)-3-[(2-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-ethylbutanamide?
The InChIKey is JPRNHRXTSSLUMC-SKOAFDGASA-N. The full InChI is InChI=1S/C18H23ClN2O3S2/c1-3-12(4-2)17(22)20-18-21(9-13-7-5-6-8-14(13)19)15-10-26(23,24)11-16(15)25-18/h5-8,12,15-16H,3-4,9-11H2,1-2H3/b20-18-/t15-,16+/m0/s1.
What are the key properties of N-[(3aS,6aS)-3-[(2-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-ethylbutanamide?
N-[(3aS,6aS)-3-[(2-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-ethylbutanamide has a molecular weight of 414.98 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,6aS)-3-[(2-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-ethylbutanamide is sourced from PubChem (CID 28951784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).