ethyl (2Z)-2-[(5E)-3-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate

C26H26ClFN2O6S — CID 6219991

IUPACethyl (2Z)-2-[(5E)-3-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)/C=c1\s/c(=C/c2ccc(OC(C)C)c(OC)c2)c(=O)n1CC(=O)Nc1ccc(Cl)cc1F
InChIInChI=1S/C26H26ClFN2O6S/c1-5-35-25(32)13-24-30(14-23(31)29-19-8-7-17(27)12-18(19)28)26(33)22(37-24)11-16-6-9-20(36-15(2)3)21(10-16)34-4/h6-13,15H,5,14H2,1-4H3,(H,29,31)/b22-11+,24-13-
InChIKeyWZWZURGFZZIQKM-WENZTTJZSA-N
MW549.02 g/mol
LogP3.31
Rot. Bonds9

About ethyl (2Z)-2-[(5E)-3-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate

ethyl (2Z)-2-[(5E)-3-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (PubChem CID 6219991) has the molecular formula C26H26ClFN2O6S and a molecular weight of 549.02 g/mol. Its IUPAC name is ethyl (2Z)-2-[(5E)-3-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-[(5E)-3-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
PubChem CID6219991
Molecular FormulaC26H26ClFN2O6S
Molecular Weight549.02 g/mol
Exact Mass548.12
IUPAC Nameethyl (2Z)-2-[(5E)-3-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)/C=c1\s/c(=C/c2ccc(OC(C)C)c(OC)c2)c(=O)n1CC(=O)Nc1ccc(Cl)cc1F
InChIInChI=1S/C26H26ClFN2O6S/c1-5-35-25(32)13-24-30(14-23(31)29-19-8-7-17(27)12-18(19)28)26(33)22(37-24)11-16-6-9-20(36-15(2)3)21(10-16)34-4/h6-13,15H,5,14H2,1-4H3,(H,29,31)/b22-11+,24-13-
InChIKeyWZWZURGFZZIQKM-WENZTTJZSA-N
XLogP3.31
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.02
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl (2Z)-2-[(5E)-3-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-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-[(5E)-3-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The IUPAC name of ethyl (2Z)-2-[(5E)-3-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (CID 6219991) is ethyl (2Z)-2-[(5E)-3-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.
What is the SMILES notation for ethyl (2Z)-2-[(5E)-3-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The canonical SMILES for ethyl (2Z)-2-[(5E)-3-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is CCOC(=O)/C=c1\s/c(=C/c2ccc(OC(C)C)c(OC)c2)c(=O)n1CC(=O)Nc1ccc(Cl)cc1F.
What is the InChIKey of ethyl (2Z)-2-[(5E)-3-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The InChIKey is WZWZURGFZZIQKM-WENZTTJZSA-N. The full InChI is InChI=1S/C26H26ClFN2O6S/c1-5-35-25(32)13-24-30(14-23(31)29-19-8-7-17(27)12-18(19)28)26(33)22(37-24)11-16-6-9-20(36-15(2)3)21(10-16)34-4/h6-13,15H,5,14H2,1-4H3,(H,29,31)/b22-11+,24-13-.
What are the key properties of ethyl (2Z)-2-[(5E)-3-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
ethyl (2Z)-2-[(5E)-3-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate has a molecular weight of 549.02 g/mol, XLogP of 3.31, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[(5E)-3-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is sourced from PubChem (CID 6219991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).