N-[(3aS,6aS)-3-(2,3-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methylphenyl)acetamide

C20H18Cl2N2O3S2 — CID 39739738

IUPACN-[(3aS,6aS)-3-(2,3-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methylphenyl)acetamide
SMILESCc1ccc(CC(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(Cl)c2Cl)cc1
InChIInChI=1S/C20H18Cl2N2O3S2/c1-12-5-7-13(8-6-12)9-18(25)23-20-24(15-4-2-3-14(21)19(15)22)16-10-29(26,27)11-17(16)28-20/h2-8,16-17H,9-11H2,1H3/b23-20-/t16-,17+/m0/s1
InChIKeyUKAJUDQZPMGKFV-XNWBHEACSA-N
MW469.42 g/mol
LogP4.15
Rot. Bonds3

About N-[(3aS,6aS)-3-(2,3-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methylphenyl)acetamide

N-[(3aS,6aS)-3-(2,3-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methylphenyl)acetamide (PubChem CID 39739738) has the molecular formula C20H18Cl2N2O3S2 and a molecular weight of 469.42 g/mol. Its IUPAC name is N-[(3aS,6aS)-3-(2,3-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methylphenyl)acetamide.

Molecular Properties

Compound NameN-[(3aS,6aS)-3-(2,3-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methylphenyl)acetamide
PubChem CID39739738
Molecular FormulaC20H18Cl2N2O3S2
Molecular Weight469.42 g/mol
Exact Mass468.01
IUPAC NameN-[(3aS,6aS)-3-(2,3-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methylphenyl)acetamide
SMILESCc1ccc(CC(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(Cl)c2Cl)cc1
InChIInChI=1S/C20H18Cl2N2O3S2/c1-12-5-7-13(8-6-12)9-18(25)23-20-24(15-4-2-3-14(21)19(15)22)16-10-29(26,27)11-17(16)28-20/h2-8,16-17H,9-11H2,1H3/b23-20-/t16-,17+/m0/s1
InChIKeyUKAJUDQZPMGKFV-XNWBHEACSA-N
XLogP4.15
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.42
LogP ≤ 54.15
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

2-(4-chlorophenyl)-N-[3-(2,3-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide
CID 43838426
N-[(3aR,6aR)-3-(2,3-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methoxyphenyl)acetamide
CID 39739727
N-[(3aR,6aR)-3-(2,3-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(2-chlorophenyl)acetamide
CID 39879590
N-[3-(2,3-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3,4-dimethoxyphenyl)acetamide
CID 43838435
N-[(3aR,6aR)-3-(2,5-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methylphenyl)acetamide
CID 39740966
N-[(3aR,6aS)-3-(2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methylphenyl)acetamide
CID 39737570
N-[(3aR,6aR)-3-(2-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenyl)acetamide
CID 39878608
N-[(3aS,6aR)-3-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenyl)acetamide
CID 39737413
N-[(3aS,6aR)-3-(2,3-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methoxyacetamide
CID 7632089
N-[(3aS,6aR)-3-(2-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-fluorophenyl)acetamide
CID 41092125
N-[(3aS,6aS)-3-(2,3-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-phenylpropanamide
CID 39879597
N-[(3aR,6aR)-3-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(2-chlorophenyl)acetamide
CID 39739806

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,6aS)-3-(2,3-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methylphenyl)acetamide?
The IUPAC name of N-[(3aS,6aS)-3-(2,3-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methylphenyl)acetamide (CID 39739738) is N-[(3aS,6aS)-3-(2,3-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methylphenyl)acetamide.
What is the SMILES notation for N-[(3aS,6aS)-3-(2,3-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methylphenyl)acetamide?
The canonical SMILES for N-[(3aS,6aS)-3-(2,3-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methylphenyl)acetamide is Cc1ccc(CC(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(Cl)c2Cl)cc1.
What is the InChIKey of N-[(3aS,6aS)-3-(2,3-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methylphenyl)acetamide?
The InChIKey is UKAJUDQZPMGKFV-XNWBHEACSA-N. The full InChI is InChI=1S/C20H18Cl2N2O3S2/c1-12-5-7-13(8-6-12)9-18(25)23-20-24(15-4-2-3-14(21)19(15)22)16-10-29(26,27)11-17(16)28-20/h2-8,16-17H,9-11H2,1H3/b23-20-/t16-,17+/m0/s1.
What are the key properties of N-[(3aS,6aS)-3-(2,3-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methylphenyl)acetamide?
N-[(3aS,6aS)-3-(2,3-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methylphenyl)acetamide has a molecular weight of 469.42 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,6aS)-3-(2,3-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methylphenyl)acetamide is sourced from PubChem (CID 39739738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).