ethyl (2Z)-2-[(5Z)-5-[(2-fluorophenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate

C22H25FN2O4S — CID 2454042

IUPACethyl (2Z)-2-[(5Z)-5-[(2-fluorophenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)/C=c1\s/c(=C\c2ccccc2F)c(=O)n1CC(=O)N1CCC(C)CC1
InChIInChI=1S/C22H25FN2O4S/c1-3-29-21(27)13-20-25(14-19(26)24-10-8-15(2)9-11-24)22(28)18(30-20)12-16-6-4-5-7-17(16)23/h4-7,12-13,15H,3,8-11,14H2,1-2H3/b18-12-,20-13-
InChIKeyRBRRRFJAAVMIMD-CKBZXIGASA-N
MW432.52 g/mol
LogP1.48
Rot. Bonds5

About ethyl (2Z)-2-[(5Z)-5-[(2-fluorophenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate

ethyl (2Z)-2-[(5Z)-5-[(2-fluorophenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (PubChem CID 2454042) has the molecular formula C22H25FN2O4S and a molecular weight of 432.52 g/mol. Its IUPAC name is ethyl (2Z)-2-[(5Z)-5-[(2-fluorophenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-[(5Z)-5-[(2-fluorophenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
PubChem CID2454042
Molecular FormulaC22H25FN2O4S
Molecular Weight432.52 g/mol
Exact Mass432.15
IUPAC Nameethyl (2Z)-2-[(5Z)-5-[(2-fluorophenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)/C=c1\s/c(=C\c2ccccc2F)c(=O)n1CC(=O)N1CCC(C)CC1
InChIInChI=1S/C22H25FN2O4S/c1-3-29-21(27)13-20-25(14-19(26)24-10-8-15(2)9-11-24)22(28)18(30-20)12-16-6-4-5-7-17(16)23/h4-7,12-13,15H,3,8-11,14H2,1-2H3/b18-12-,20-13-
InChIKeyRBRRRFJAAVMIMD-CKBZXIGASA-N
XLogP1.48
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (2Z)-2-[(5Z)-5-[(2-fluorophenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4-oxo-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)-5-[(2-fluorophenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The IUPAC name of ethyl (2Z)-2-[(5Z)-5-[(2-fluorophenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (CID 2454042) is ethyl (2Z)-2-[(5Z)-5-[(2-fluorophenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.
What is the SMILES notation for ethyl (2Z)-2-[(5Z)-5-[(2-fluorophenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The canonical SMILES for ethyl (2Z)-2-[(5Z)-5-[(2-fluorophenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is CCOC(=O)/C=c1\s/c(=C\c2ccccc2F)c(=O)n1CC(=O)N1CCC(C)CC1.
What is the InChIKey of ethyl (2Z)-2-[(5Z)-5-[(2-fluorophenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The InChIKey is RBRRRFJAAVMIMD-CKBZXIGASA-N. The full InChI is InChI=1S/C22H25FN2O4S/c1-3-29-21(27)13-20-25(14-19(26)24-10-8-15(2)9-11-24)22(28)18(30-20)12-16-6-4-5-7-17(16)23/h4-7,12-13,15H,3,8-11,14H2,1-2H3/b18-12-,20-13-.
What are the key properties of ethyl (2Z)-2-[(5Z)-5-[(2-fluorophenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
ethyl (2Z)-2-[(5Z)-5-[(2-fluorophenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate has a molecular weight of 432.52 g/mol, XLogP of 1.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[(5Z)-5-[(2-fluorophenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is sourced from PubChem (CID 2454042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).