4-[(Z)-[(2Z)-2-[2-(4-methoxyphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid

C20H15NO5S — CID 98392894

IUPAC4-[(Z)-[(2Z)-2-[2-(4-methoxyphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
SMILESCOc1ccc(C(=O)/C=c2/[nH]c(=O)/c(=C/c3ccc(C(=O)O)cc3)s2)cc1
InChIInChI=1S/C20H15NO5S/c1-26-15-8-6-13(7-9-15)16(22)11-18-21-19(23)17(27-18)10-12-2-4-14(5-3-12)20(24)25/h2-11H,1H3,(H,21,23)(H,24,25)/b17-10-,18-11-
InChIKeyVHVMFSLELBXCOI-IWSCKCOWSA-N
MW381.41 g/mol
LogP1.64
Rot. Bonds5

About 4-[(Z)-[(2Z)-2-[2-(4-methoxyphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid

4-[(Z)-[(2Z)-2-[2-(4-methoxyphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid (PubChem CID 98392894) has the molecular formula C20H15NO5S and a molecular weight of 381.41 g/mol. Its IUPAC name is 4-[(Z)-[(2Z)-2-[2-(4-methoxyphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[(Z)-[(2Z)-2-[2-(4-methoxyphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
PubChem CID98392894
Molecular FormulaC20H15NO5S
Molecular Weight381.41 g/mol
Exact Mass381.07
IUPAC Name4-[(Z)-[(2Z)-2-[2-(4-methoxyphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
SMILESCOc1ccc(C(=O)/C=c2/[nH]c(=O)/c(=C/c3ccc(C(=O)O)cc3)s2)cc1
InChIInChI=1S/C20H15NO5S/c1-26-15-8-6-13(7-9-15)16(22)11-18-21-19(23)17(27-18)10-12-2-4-14(5-3-12)20(24)25/h2-11H,1H3,(H,21,23)(H,24,25)/b17-10-,18-11-
InChIKeyVHVMFSLELBXCOI-IWSCKCOWSA-N
XLogP1.64
TPSA96.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[(2Z)-2-[2-(4-methoxyphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The IUPAC name of 4-[(Z)-[(2Z)-2-[2-(4-methoxyphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid (CID 98392894) is 4-[(Z)-[(2Z)-2-[2-(4-methoxyphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[(Z)-[(2Z)-2-[2-(4-methoxyphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The canonical SMILES for 4-[(Z)-[(2Z)-2-[2-(4-methoxyphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid is COc1ccc(C(=O)/C=c2/[nH]c(=O)/c(=C/c3ccc(C(=O)O)cc3)s2)cc1.
What is the InChIKey of 4-[(Z)-[(2Z)-2-[2-(4-methoxyphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The InChIKey is VHVMFSLELBXCOI-IWSCKCOWSA-N. The full InChI is InChI=1S/C20H15NO5S/c1-26-15-8-6-13(7-9-15)16(22)11-18-21-19(23)17(27-18)10-12-2-4-14(5-3-12)20(24)25/h2-11H,1H3,(H,21,23)(H,24,25)/b17-10-,18-11-.
What are the key properties of 4-[(Z)-[(2Z)-2-[2-(4-methoxyphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
4-[(Z)-[(2Z)-2-[2-(4-methoxyphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid has a molecular weight of 381.41 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[(2Z)-2-[2-(4-methoxyphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid is sourced from PubChem (CID 98392894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).