N-[(3aS,6aR)-3-[2-chloro-5-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3,4-dimethoxyphenyl)acetamide

C22H20ClF3N2O5S2 — CID 98191449

IUPACN-[(3aS,6aR)-3-[2-chloro-5-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cc(C(F)(F)F)ccc2Cl)cc1OC
InChIInChI=1S/C22H20ClF3N2O5S2/c1-32-17-6-3-12(7-18(17)33-2)8-20(29)27-21-28(16-10-35(30,31)11-19(16)34-21)15-9-13(22(24,25)26)4-5-14(15)23/h3-7,9,16,19H,8,10-11H2,1-2H3/b27-21-/t16-,19-/m0/s1
InChIKeyAIMUWVSSQOUQAN-SJXCUADISA-N
MW548.99 g/mol
LogP4.22
Rot. Bonds5

About N-[(3aS,6aR)-3-[2-chloro-5-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3,4-dimethoxyphenyl)acetamide

N-[(3aS,6aR)-3-[2-chloro-5-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3,4-dimethoxyphenyl)acetamide (PubChem CID 98191449) has the molecular formula C22H20ClF3N2O5S2 and a molecular weight of 548.99 g/mol. Its IUPAC name is N-[(3aS,6aR)-3-[2-chloro-5-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[(3aS,6aR)-3-[2-chloro-5-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3,4-dimethoxyphenyl)acetamide
PubChem CID98191449
Molecular FormulaC22H20ClF3N2O5S2
Molecular Weight548.99 g/mol
Exact Mass548.05
IUPAC NameN-[(3aS,6aR)-3-[2-chloro-5-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cc(C(F)(F)F)ccc2Cl)cc1OC
InChIInChI=1S/C22H20ClF3N2O5S2/c1-32-17-6-3-12(7-18(17)33-2)8-20(29)27-21-28(16-10-35(30,31)11-19(16)34-21)15-9-13(22(24,25)26)4-5-14(15)23/h3-7,9,16,19H,8,10-11H2,1-2H3/b27-21-/t16-,19-/m0/s1
InChIKeyAIMUWVSSQOUQAN-SJXCUADISA-N
XLogP4.22
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.99
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(3aS,6aR)-3-[2-chloro-5-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3,4-dimethoxyphenyl)acetamide with MolForge

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Related Compounds

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
N-[(3aS,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 39740975
N-[3-[2-chloro-5-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(2-methoxyphenyl)acetamide
CID 43838301
N-[(3aR,6aS)-3-(3,4-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3,4-dimethoxyphenyl)acetamide
CID 39740733
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,6aS)-3-(2,5-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3,4-dimethoxyphenyl)acetamide
CID 39737107
2-(2-chlorophenyl)-N-[3-[2-chloro-5-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide
CID 43838293
N-[(3aS,6aS)-3-[2-chloro-5-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(2-chlorophenyl)acetamide
CID 98191440
N-[(3aS,6aR)-3-(2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3,4-dimethoxyphenyl)acetamide
CID 39737584
N-[(3aR,6aS)-3-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3,4-dimethoxyphenyl)acetamide
CID 39739892
N-[3-(4-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3,4-dimethoxyphenyl)acetamide
CID 43838486
2-(3,4-dimethoxyphenyl)-N-[5,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide
CID 43838792

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,6aR)-3-[2-chloro-5-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3,4-dimethoxyphenyl)acetamide?
The IUPAC name of N-[(3aS,6aR)-3-[2-chloro-5-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3,4-dimethoxyphenyl)acetamide (CID 98191449) is N-[(3aS,6aR)-3-[2-chloro-5-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3,4-dimethoxyphenyl)acetamide.
What is the SMILES notation for N-[(3aS,6aR)-3-[2-chloro-5-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3,4-dimethoxyphenyl)acetamide?
The canonical SMILES for N-[(3aS,6aR)-3-[2-chloro-5-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3,4-dimethoxyphenyl)acetamide is COc1ccc(CC(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cc(C(F)(F)F)ccc2Cl)cc1OC.
What is the InChIKey of N-[(3aS,6aR)-3-[2-chloro-5-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3,4-dimethoxyphenyl)acetamide?
The InChIKey is AIMUWVSSQOUQAN-SJXCUADISA-N. The full InChI is InChI=1S/C22H20ClF3N2O5S2/c1-32-17-6-3-12(7-18(17)33-2)8-20(29)27-21-28(16-10-35(30,31)11-19(16)34-21)15-9-13(22(24,25)26)4-5-14(15)23/h3-7,9,16,19H,8,10-11H2,1-2H3/b27-21-/t16-,19-/m0/s1.
What are the key properties of N-[(3aS,6aR)-3-[2-chloro-5-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3,4-dimethoxyphenyl)acetamide?
N-[(3aS,6aR)-3-[2-chloro-5-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 548.99 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,6aR)-3-[2-chloro-5-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 98191449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).