ethyl (2E)-2-[(5Z)-5-[(2,6-difluorophenyl)methylidene]-3-[2-(dimethylamino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate

C18H18F2N2O4S — CID 2530581

IUPACethyl (2E)-2-[(5Z)-5-[(2,6-difluorophenyl)methylidene]-3-[2-(dimethylamino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)/C=c1/s/c(=C\c2c(F)cccc2F)c(=O)n1CC(=O)N(C)C
InChIInChI=1S/C18H18F2N2O4S/c1-4-26-17(24)9-16-22(10-15(23)21(2)3)18(25)14(27-16)8-11-12(19)6-5-7-13(11)20/h5-9H,4,10H2,1-3H3/b14-8-,16-9+
InChIKeyJTKRRRFBPXEIRJ-UUCQBCLGSA-N
MW396.42 g/mol
LogP0.45
Rot. Bonds5

About ethyl (2E)-2-[(5Z)-5-[(2,6-difluorophenyl)methylidene]-3-[2-(dimethylamino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate

ethyl (2E)-2-[(5Z)-5-[(2,6-difluorophenyl)methylidene]-3-[2-(dimethylamino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (PubChem CID 2530581) has the molecular formula C18H18F2N2O4S and a molecular weight of 396.42 g/mol. Its IUPAC name is ethyl (2E)-2-[(5Z)-5-[(2,6-difluorophenyl)methylidene]-3-[2-(dimethylamino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-[(5Z)-5-[(2,6-difluorophenyl)methylidene]-3-[2-(dimethylamino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
PubChem CID2530581
Molecular FormulaC18H18F2N2O4S
Molecular Weight396.42 g/mol
Exact Mass396.10
IUPAC Nameethyl (2E)-2-[(5Z)-5-[(2,6-difluorophenyl)methylidene]-3-[2-(dimethylamino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)/C=c1/s/c(=C\c2c(F)cccc2F)c(=O)n1CC(=O)N(C)C
InChIInChI=1S/C18H18F2N2O4S/c1-4-26-17(24)9-16-22(10-15(23)21(2)3)18(25)14(27-16)8-11-12(19)6-5-7-13(11)20/h5-9H,4,10H2,1-3H3/b14-8-,16-9+
InChIKeyJTKRRRFBPXEIRJ-UUCQBCLGSA-N
XLogP0.45
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[(5Z)-5-[(2,6-difluorophenyl)methylidene]-3-[2-(dimethylamino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The IUPAC name of ethyl (2E)-2-[(5Z)-5-[(2,6-difluorophenyl)methylidene]-3-[2-(dimethylamino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (CID 2530581) is ethyl (2E)-2-[(5Z)-5-[(2,6-difluorophenyl)methylidene]-3-[2-(dimethylamino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-[(5Z)-5-[(2,6-difluorophenyl)methylidene]-3-[2-(dimethylamino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The canonical SMILES for ethyl (2E)-2-[(5Z)-5-[(2,6-difluorophenyl)methylidene]-3-[2-(dimethylamino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is CCOC(=O)/C=c1/s/c(=C\c2c(F)cccc2F)c(=O)n1CC(=O)N(C)C.
What is the InChIKey of ethyl (2E)-2-[(5Z)-5-[(2,6-difluorophenyl)methylidene]-3-[2-(dimethylamino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The InChIKey is JTKRRRFBPXEIRJ-UUCQBCLGSA-N. The full InChI is InChI=1S/C18H18F2N2O4S/c1-4-26-17(24)9-16-22(10-15(23)21(2)3)18(25)14(27-16)8-11-12(19)6-5-7-13(11)20/h5-9H,4,10H2,1-3H3/b14-8-,16-9+.
What are the key properties of ethyl (2E)-2-[(5Z)-5-[(2,6-difluorophenyl)methylidene]-3-[2-(dimethylamino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
ethyl (2E)-2-[(5Z)-5-[(2,6-difluorophenyl)methylidene]-3-[2-(dimethylamino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate has a molecular weight of 396.42 g/mol, XLogP of 0.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[(5Z)-5-[(2,6-difluorophenyl)methylidene]-3-[2-(dimethylamino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is sourced from PubChem (CID 2530581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).