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

C21H21ClN2O4S2 — CID 39736678

IUPACN-[(3aR,6aR)-3-(5-chloro-2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@H]3N2c2cc(Cl)ccc2C)cc1
InChIInChI=1S/C21H21ClN2O4S2/c1-13-3-6-15(22)10-17(13)24-18-11-30(26,27)12-19(18)29-21(24)23-20(25)9-14-4-7-16(28-2)8-5-14/h3-8,10,18-19H,9,11-12H2,1-2H3/b23-21-/t18-,19+/m1/s1
InChIKeyNTJBPWACUZEZDW-MMCXBBQTSA-N
MW465.00 g/mol
LogP3.50
Rot. Bonds4

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

N-[(3aR,6aR)-3-(5-chloro-2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methoxyphenyl)acetamide (PubChem CID 39736678) has the molecular formula C21H21ClN2O4S2 and a molecular weight of 465.00 g/mol. Its IUPAC name is N-[(3aR,6aR)-3-(5-chloro-2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[(3aR,6aR)-3-(5-chloro-2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methoxyphenyl)acetamide
PubChem CID39736678
Molecular FormulaC21H21ClN2O4S2
Molecular Weight465.00 g/mol
Exact Mass464.06
IUPAC NameN-[(3aR,6aR)-3-(5-chloro-2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@H]3N2c2cc(Cl)ccc2C)cc1
InChIInChI=1S/C21H21ClN2O4S2/c1-13-3-6-15(22)10-17(13)24-18-11-30(26,27)12-19(18)29-21(24)23-20(25)9-14-4-7-16(28-2)8-5-14/h3-8,10,18-19H,9,11-12H2,1-2H3/b23-21-/t18-,19+/m1/s1
InChIKeyNTJBPWACUZEZDW-MMCXBBQTSA-N
XLogP3.50
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.00
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3aR,6aR)-3-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenyl)acetamide
CID 39741822
N-[(3aR,6aS)-3-(2,5-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenyl)acetamide
CID 39737034
N-[(3aS,6aS)-3-[5-chloro-2-(3-methylphenoxy)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methoxyphenyl)acetamide
CID 98190976
N-[(3aR,6aR)-3-(3-chloro-4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methoxyphenyl)acetamide
CID 39740618
N-[(3aR,6aS)-3-(2,3-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methoxyphenyl)acetamide
CID 39739114
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-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methylphenyl)acetamide
CID 39741840
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-[(3aS,6aS)-3-(2,4-difluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methoxyphenyl)acetamide
CID 39738599
N-[(3aR,6aR)-3-(3,4-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methoxyphenyl)acetamide
CID 39740706
N-[(3aS,6aR)-3-(3,4-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methoxyphenyl)acetamide
CID 39740704
N-[(3aR,6aS)-3-(2,5-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3,4-dimethoxyphenyl)acetamide
CID 39740977

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,6aR)-3-(5-chloro-2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methoxyphenyl)acetamide?
The IUPAC name of N-[(3aR,6aR)-3-(5-chloro-2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methoxyphenyl)acetamide (CID 39736678) is N-[(3aR,6aR)-3-(5-chloro-2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methoxyphenyl)acetamide.
What is the SMILES notation for N-[(3aR,6aR)-3-(5-chloro-2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methoxyphenyl)acetamide?
The canonical SMILES for N-[(3aR,6aR)-3-(5-chloro-2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methoxyphenyl)acetamide is COc1ccc(CC(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@H]3N2c2cc(Cl)ccc2C)cc1.
What is the InChIKey of N-[(3aR,6aR)-3-(5-chloro-2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methoxyphenyl)acetamide?
The InChIKey is NTJBPWACUZEZDW-MMCXBBQTSA-N. The full InChI is InChI=1S/C21H21ClN2O4S2/c1-13-3-6-15(22)10-17(13)24-18-11-30(26,27)12-19(18)29-21(24)23-20(25)9-14-4-7-16(28-2)8-5-14/h3-8,10,18-19H,9,11-12H2,1-2H3/b23-21-/t18-,19+/m1/s1.
What are the key properties of N-[(3aR,6aR)-3-(5-chloro-2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methoxyphenyl)acetamide?
N-[(3aR,6aR)-3-(5-chloro-2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methoxyphenyl)acetamide has a molecular weight of 465.00 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,6aR)-3-(5-chloro-2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 39736678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).