2-[(3Z)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methyl-6-(trifluoromethoxy)inden-1-yl]-N-(1,3-thiazol-5-ylmethyl)acetamide

C26H23F3N2O5S — CID 151772558

IUPAC2-[(3Z)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methyl-6-(trifluoromethoxy)inden-1-yl]-N-(1,3-thiazol-5-ylmethyl)acetamide
SMILESCOc1cc(/C=C2/C(C)=C(CC(=O)NCc3cncs3)c3cc(OC(F)(F)F)ccc32)cc(OC)c1O
InChIInChI=1S/C26H23F3N2O5S/c1-14-19(6-15-7-22(34-2)25(33)23(8-15)35-3)18-5-4-16(36-26(27,28)29)9-21(18)20(14)10-24(32)31-12-17-11-30-13-37-17/h4-9,11,13,33H,10,12H2,1-3H3,(H,31,32)/b19-6-
InChIKeyRSWSYPUSSMNUND-SWNXQHNESA-N
MW532.54 g/mol
LogP5.80
Rot. Bonds8

About 2-[(3Z)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methyl-6-(trifluoromethoxy)inden-1-yl]-N-(1,3-thiazol-5-ylmethyl)acetamide

2-[(3Z)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methyl-6-(trifluoromethoxy)inden-1-yl]-N-(1,3-thiazol-5-ylmethyl)acetamide (PubChem CID 151772558) has the molecular formula C26H23F3N2O5S and a molecular weight of 532.54 g/mol. Its IUPAC name is 2-[(3Z)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methyl-6-(trifluoromethoxy)inden-1-yl]-N-(1,3-thiazol-5-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(3Z)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methyl-6-(trifluoromethoxy)inden-1-yl]-N-(1,3-thiazol-5-ylmethyl)acetamide
PubChem CID151772558
Molecular FormulaC26H23F3N2O5S
Molecular Weight532.54 g/mol
Exact Mass532.13
IUPAC Name2-[(3Z)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methyl-6-(trifluoromethoxy)inden-1-yl]-N-(1,3-thiazol-5-ylmethyl)acetamide
SMILESCOc1cc(/C=C2/C(C)=C(CC(=O)NCc3cncs3)c3cc(OC(F)(F)F)ccc32)cc(OC)c1O
InChIInChI=1S/C26H23F3N2O5S/c1-14-19(6-15-7-22(34-2)25(33)23(8-15)35-3)18-5-4-16(36-26(27,28)29)9-21(18)20(14)10-24(32)31-12-17-11-30-13-37-17/h4-9,11,13,33H,10,12H2,1-3H3,(H,31,32)/b19-6-
InChIKeyRSWSYPUSSMNUND-SWNXQHNESA-N
XLogP5.80
TPSA89.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.54
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3Z)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methyl-6-(trifluoromethoxy)inden-1-yl]-N-(1,3-thiazol-5-ylmethyl)acetamide?
The IUPAC name of 2-[(3Z)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methyl-6-(trifluoromethoxy)inden-1-yl]-N-(1,3-thiazol-5-ylmethyl)acetamide (CID 151772558) is 2-[(3Z)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methyl-6-(trifluoromethoxy)inden-1-yl]-N-(1,3-thiazol-5-ylmethyl)acetamide.
What is the SMILES notation for 2-[(3Z)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methyl-6-(trifluoromethoxy)inden-1-yl]-N-(1,3-thiazol-5-ylmethyl)acetamide?
The canonical SMILES for 2-[(3Z)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methyl-6-(trifluoromethoxy)inden-1-yl]-N-(1,3-thiazol-5-ylmethyl)acetamide is COc1cc(/C=C2/C(C)=C(CC(=O)NCc3cncs3)c3cc(OC(F)(F)F)ccc32)cc(OC)c1O.
What is the InChIKey of 2-[(3Z)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methyl-6-(trifluoromethoxy)inden-1-yl]-N-(1,3-thiazol-5-ylmethyl)acetamide?
The InChIKey is RSWSYPUSSMNUND-SWNXQHNESA-N. The full InChI is InChI=1S/C26H23F3N2O5S/c1-14-19(6-15-7-22(34-2)25(33)23(8-15)35-3)18-5-4-16(36-26(27,28)29)9-21(18)20(14)10-24(32)31-12-17-11-30-13-37-17/h4-9,11,13,33H,10,12H2,1-3H3,(H,31,32)/b19-6-.
What are the key properties of 2-[(3Z)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methyl-6-(trifluoromethoxy)inden-1-yl]-N-(1,3-thiazol-5-ylmethyl)acetamide?
2-[(3Z)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methyl-6-(trifluoromethoxy)inden-1-yl]-N-(1,3-thiazol-5-ylmethyl)acetamide has a molecular weight of 532.54 g/mol, XLogP of 5.80, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methyl-6-(trifluoromethoxy)inden-1-yl]-N-(1,3-thiazol-5-ylmethyl)acetamide is sourced from PubChem (CID 151772558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).