2-cyano-2-[3-(2-methylphenyl)-4-oxo-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]-N-[3-(trifluoromethyl)phenyl]acetamide

C30H24F3N3O5S — CID 4850688

IUPAC2-cyano-2-[3-(2-methylphenyl)-4-oxo-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCOc1ccc(C=c2sc(=C(C#N)C(=O)Nc3cccc(C(F)(F)F)c3)n(-c3ccccc3C)c2=O)c(OC)c1OC
InChIInChI=1S/C30H24F3N3O5S/c1-17-8-5-6-11-22(17)36-28(38)24(14-18-12-13-23(39-2)26(41-4)25(18)40-3)42-29(36)21(16-34)27(37)35-20-10-7-9-19(15-20)30(31,32)33/h5-15H,1-4H3,(H,35,37)
InChIKeyYEWXSPDTBJAGQE-UHFFFAOYSA-N
MW595.60 g/mol
LogP4.39
Rot. Bonds7

About 2-cyano-2-[3-(2-methylphenyl)-4-oxo-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]-N-[3-(trifluoromethyl)phenyl]acetamide

2-cyano-2-[3-(2-methylphenyl)-4-oxo-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 4850688) has the molecular formula C30H24F3N3O5S and a molecular weight of 595.60 g/mol. Its IUPAC name is 2-cyano-2-[3-(2-methylphenyl)-4-oxo-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-cyano-2-[3-(2-methylphenyl)-4-oxo-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID4850688
Molecular FormulaC30H24F3N3O5S
Molecular Weight595.60 g/mol
Exact Mass595.14
IUPAC Name2-cyano-2-[3-(2-methylphenyl)-4-oxo-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCOc1ccc(C=c2sc(=C(C#N)C(=O)Nc3cccc(C(F)(F)F)c3)n(-c3ccccc3C)c2=O)c(OC)c1OC
InChIInChI=1S/C30H24F3N3O5S/c1-17-8-5-6-11-22(17)36-28(38)24(14-18-12-13-23(39-2)26(41-4)25(18)40-3)42-29(36)21(16-34)27(37)35-20-10-7-9-19(15-20)30(31,32)33/h5-15H,1-4H3,(H,35,37)
InChIKeyYEWXSPDTBJAGQE-UHFFFAOYSA-N
XLogP4.39
TPSA102.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.60
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2Z)-2-cyano-2-[(5Z)-3-(2-fluorophenyl)-4-oxo-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 6218460
2-cyano-N-(2-methylphenyl)-2-[3-(2-methylphenyl)-4-oxo-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetamide
CID 3604076
2-cyano-2-[3-(2-methylphenyl)-5-[(3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-phenylacetamide
CID 1421490
2-[(5Z)-5-[(2-methoxyphenyl)methylidene]-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 8653395
(Z)-2-cyano-3-(4-methoxy-3-methylphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 124652758
2-cyano-2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(4-fluorophenyl)acetamide
CID 3846846
2-cyano-2-[5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(2-methoxyphenyl)acetamide
CID 3832214
(Z)-2-cyano-3-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 108826365
(Z)-2-cyano-3-[2-(2-methoxyphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 18838626
(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enamide
CID 108825771
(2E)-2-[(5E)-5-[(2,6-dichlorophenyl)methylidene]-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 2395223
(Z)-2-cyano-3-(3-methoxy-2-propan-2-yloxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 99913754

Frequently Asked Questions

What is the IUPAC name of 2-cyano-2-[3-(2-methylphenyl)-4-oxo-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-cyano-2-[3-(2-methylphenyl)-4-oxo-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 4850688) is 2-cyano-2-[3-(2-methylphenyl)-4-oxo-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-cyano-2-[3-(2-methylphenyl)-4-oxo-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-cyano-2-[3-(2-methylphenyl)-4-oxo-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]-N-[3-(trifluoromethyl)phenyl]acetamide is COc1ccc(C=c2sc(=C(C#N)C(=O)Nc3cccc(C(F)(F)F)c3)n(-c3ccccc3C)c2=O)c(OC)c1OC.
What is the InChIKey of 2-cyano-2-[3-(2-methylphenyl)-4-oxo-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is YEWXSPDTBJAGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F3N3O5S/c1-17-8-5-6-11-22(17)36-28(38)24(14-18-12-13-23(39-2)26(41-4)25(18)40-3)42-29(36)21(16-34)27(37)35-20-10-7-9-19(15-20)30(31,32)33/h5-15H,1-4H3,(H,35,37).
What are the key properties of 2-cyano-2-[3-(2-methylphenyl)-4-oxo-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]-N-[3-(trifluoromethyl)phenyl]acetamide?
2-cyano-2-[3-(2-methylphenyl)-4-oxo-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 595.60 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-2-[3-(2-methylphenyl)-4-oxo-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 4850688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).