methyl 4-[(Z)-[(2Z)-3-methyl-2-[2-(2-methylphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate

C22H19NO4S — CID 27110919

IUPACmethyl 4-[(Z)-[(2Z)-3-methyl-2-[2-(2-methylphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=c2\s/c(=C\C(=O)c3ccccc3C)n(C)c2=O)cc1
InChIInChI=1S/C22H19NO4S/c1-14-6-4-5-7-17(14)18(24)13-20-23(2)21(25)19(28-20)12-15-8-10-16(11-9-15)22(26)27-3/h4-13H,1-3H3/b19-12-,20-13-
InChIKeyMZISROUBQGAQEN-YXZJEIOKSA-N
MW393.46 g/mol
LogP2.03
Rot. Bonds4

About methyl 4-[(Z)-[(2Z)-3-methyl-2-[2-(2-methylphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate

methyl 4-[(Z)-[(2Z)-3-methyl-2-[2-(2-methylphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate (PubChem CID 27110919) has the molecular formula C22H19NO4S and a molecular weight of 393.46 g/mol. Its IUPAC name is methyl 4-[(Z)-[(2Z)-3-methyl-2-[2-(2-methylphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(Z)-[(2Z)-3-methyl-2-[2-(2-methylphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
PubChem CID27110919
Molecular FormulaC22H19NO4S
Molecular Weight393.46 g/mol
Exact Mass393.10
IUPAC Namemethyl 4-[(Z)-[(2Z)-3-methyl-2-[2-(2-methylphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=c2\s/c(=C\C(=O)c3ccccc3C)n(C)c2=O)cc1
InChIInChI=1S/C22H19NO4S/c1-14-6-4-5-7-17(14)18(24)13-20-23(2)21(25)19(28-20)12-15-8-10-16(11-9-15)22(26)27-3/h4-13H,1-3H3/b19-12-,20-13-
InChIKeyMZISROUBQGAQEN-YXZJEIOKSA-N
XLogP2.03
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-[(2Z)-3-methyl-2-[2-(2-methylphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The IUPAC name of methyl 4-[(Z)-[(2Z)-3-methyl-2-[2-(2-methylphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate (CID 27110919) is methyl 4-[(Z)-[(2Z)-3-methyl-2-[2-(2-methylphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate.
What is the SMILES notation for methyl 4-[(Z)-[(2Z)-3-methyl-2-[2-(2-methylphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The canonical SMILES for methyl 4-[(Z)-[(2Z)-3-methyl-2-[2-(2-methylphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate is COC(=O)c1ccc(/C=c2\s/c(=C\C(=O)c3ccccc3C)n(C)c2=O)cc1.
What is the InChIKey of methyl 4-[(Z)-[(2Z)-3-methyl-2-[2-(2-methylphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The InChIKey is MZISROUBQGAQEN-YXZJEIOKSA-N. The full InChI is InChI=1S/C22H19NO4S/c1-14-6-4-5-7-17(14)18(24)13-20-23(2)21(25)19(28-20)12-15-8-10-16(11-9-15)22(26)27-3/h4-13H,1-3H3/b19-12-,20-13-.
What are the key properties of methyl 4-[(Z)-[(2Z)-3-methyl-2-[2-(2-methylphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?
methyl 4-[(Z)-[(2Z)-3-methyl-2-[2-(2-methylphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate has a molecular weight of 393.46 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-[(2Z)-3-methyl-2-[2-(2-methylphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate is sourced from PubChem (CID 27110919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).