ethyl (2Z)-2-[(5Z)-3-[2-(cyclohexylmethylamino)-2-oxoethyl]-4-oxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]acetate

C24H27F3N2O4S — CID 2542600

IUPACethyl (2Z)-2-[(5Z)-3-[2-(cyclohexylmethylamino)-2-oxoethyl]-4-oxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)/C=c1\s/c(=C\c2ccc(C(F)(F)F)cc2)c(=O)n1CC(=O)NCC1CCCCC1
InChIInChI=1S/C24H27F3N2O4S/c1-2-33-22(31)13-21-29(15-20(30)28-14-17-6-4-3-5-7-17)23(32)19(34-21)12-16-8-10-18(11-9-16)24(25,26)27/h8-13,17H,2-7,14-15H2,1H3,(H,28,30)/b19-12-,21-13-
InChIKeyBVPDIPKPOVWLNG-FEQHTUGKSA-N
MW496.55 g/mol
LogP2.80
Rot. Bonds7

About ethyl (2Z)-2-[(5Z)-3-[2-(cyclohexylmethylamino)-2-oxoethyl]-4-oxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]acetate

ethyl (2Z)-2-[(5Z)-3-[2-(cyclohexylmethylamino)-2-oxoethyl]-4-oxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]acetate (PubChem CID 2542600) has the molecular formula C24H27F3N2O4S and a molecular weight of 496.55 g/mol. Its IUPAC name is ethyl (2Z)-2-[(5Z)-3-[2-(cyclohexylmethylamino)-2-oxoethyl]-4-oxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-[(5Z)-3-[2-(cyclohexylmethylamino)-2-oxoethyl]-4-oxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]acetate
PubChem CID2542600
Molecular FormulaC24H27F3N2O4S
Molecular Weight496.55 g/mol
Exact Mass496.16
IUPAC Nameethyl (2Z)-2-[(5Z)-3-[2-(cyclohexylmethylamino)-2-oxoethyl]-4-oxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)/C=c1\s/c(=C\c2ccc(C(F)(F)F)cc2)c(=O)n1CC(=O)NCC1CCCCC1
InChIInChI=1S/C24H27F3N2O4S/c1-2-33-22(31)13-21-29(15-20(30)28-14-17-6-4-3-5-7-17)23(32)19(34-21)12-16-8-10-18(11-9-16)24(25,26)27/h8-13,17H,2-7,14-15H2,1H3,(H,28,30)/b19-12-,21-13-
InChIKeyBVPDIPKPOVWLNG-FEQHTUGKSA-N
XLogP2.80
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.55
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl (2Z)-2-[(5Z)-3-[2-(cyclohexylmethylamino)-2-oxoethyl]-4-oxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[(5Z)-3-[2-(cyclohexylmethylamino)-2-oxoethyl]-4-oxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]acetate?
The IUPAC name of ethyl (2Z)-2-[(5Z)-3-[2-(cyclohexylmethylamino)-2-oxoethyl]-4-oxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]acetate (CID 2542600) is ethyl (2Z)-2-[(5Z)-3-[2-(cyclohexylmethylamino)-2-oxoethyl]-4-oxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]acetate.
What is the SMILES notation for ethyl (2Z)-2-[(5Z)-3-[2-(cyclohexylmethylamino)-2-oxoethyl]-4-oxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]acetate?
The canonical SMILES for ethyl (2Z)-2-[(5Z)-3-[2-(cyclohexylmethylamino)-2-oxoethyl]-4-oxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]acetate is CCOC(=O)/C=c1\s/c(=C\c2ccc(C(F)(F)F)cc2)c(=O)n1CC(=O)NCC1CCCCC1.
What is the InChIKey of ethyl (2Z)-2-[(5Z)-3-[2-(cyclohexylmethylamino)-2-oxoethyl]-4-oxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]acetate?
The InChIKey is BVPDIPKPOVWLNG-FEQHTUGKSA-N. The full InChI is InChI=1S/C24H27F3N2O4S/c1-2-33-22(31)13-21-29(15-20(30)28-14-17-6-4-3-5-7-17)23(32)19(34-21)12-16-8-10-18(11-9-16)24(25,26)27/h8-13,17H,2-7,14-15H2,1H3,(H,28,30)/b19-12-,21-13-.
What are the key properties of ethyl (2Z)-2-[(5Z)-3-[2-(cyclohexylmethylamino)-2-oxoethyl]-4-oxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]acetate?
ethyl (2Z)-2-[(5Z)-3-[2-(cyclohexylmethylamino)-2-oxoethyl]-4-oxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]acetate has a molecular weight of 496.55 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[(5Z)-3-[2-(cyclohexylmethylamino)-2-oxoethyl]-4-oxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]acetate is sourced from PubChem (CID 2542600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).