4-[[(5Z)-2,4-dioxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]methyl]benzoic acid

C25H19NO5S — CID 18864315

IUPAC4-[[(5Z)-2,4-dioxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2C(=O)S/C(=C\c3ccc(OCc4ccccc4)cc3)C2=O)cc1
InChIInChI=1S/C25H19NO5S/c27-23-22(32-25(30)26(23)15-18-6-10-20(11-7-18)24(28)29)14-17-8-12-21(13-9-17)31-16-19-4-2-1-3-5-19/h1-14H,15-16H2,(H,28,29)/b22-14-
InChIKeyBCWFPQLVRPXRGU-HMAPJEAMSA-N
MW445.50 g/mol
LogP5.20
Rot. Bonds7

About 4-[[(5Z)-2,4-dioxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]methyl]benzoic acid

4-[[(5Z)-2,4-dioxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]methyl]benzoic acid (PubChem CID 18864315) has the molecular formula C25H19NO5S and a molecular weight of 445.50 g/mol. Its IUPAC name is 4-[[(5Z)-2,4-dioxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(5Z)-2,4-dioxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]methyl]benzoic acid
PubChem CID18864315
Molecular FormulaC25H19NO5S
Molecular Weight445.50 g/mol
Exact Mass445.10
IUPAC Name4-[[(5Z)-2,4-dioxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2C(=O)S/C(=C\c3ccc(OCc4ccccc4)cc3)C2=O)cc1
InChIInChI=1S/C25H19NO5S/c27-23-22(32-25(30)26(23)15-18-6-10-20(11-7-18)24(28)29)14-17-8-12-21(13-9-17)31-16-19-4-2-1-3-5-19/h1-14H,15-16H2,(H,28,29)/b22-14-
InChIKeyBCWFPQLVRPXRGU-HMAPJEAMSA-N
XLogP5.20
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.50
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(5Z)-2,4-dioxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(5Z)-2,4-dioxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]methyl]benzoic acid (CID 18864315) is 4-[[(5Z)-2,4-dioxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(5Z)-2,4-dioxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(5Z)-2,4-dioxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]methyl]benzoic acid is O=C(O)c1ccc(CN2C(=O)S/C(=C\c3ccc(OCc4ccccc4)cc3)C2=O)cc1.
What is the InChIKey of 4-[[(5Z)-2,4-dioxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]methyl]benzoic acid?
The InChIKey is BCWFPQLVRPXRGU-HMAPJEAMSA-N. The full InChI is InChI=1S/C25H19NO5S/c27-23-22(32-25(30)26(23)15-18-6-10-20(11-7-18)24(28)29)14-17-8-12-21(13-9-17)31-16-19-4-2-1-3-5-19/h1-14H,15-16H2,(H,28,29)/b22-14-.
What are the key properties of 4-[[(5Z)-2,4-dioxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]methyl]benzoic acid?
4-[[(5Z)-2,4-dioxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]methyl]benzoic acid has a molecular weight of 445.50 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5Z)-2,4-dioxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 18864315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).