2-[[(5Z)-5-[(2,4-dichlorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-5-hydroxybenzoic acid

C20H14Cl2N2O4S — CID 27429662

About 2-[[(5Z)-5-[(2,4-dichlorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-5-hydroxybenzoic acid

2-[[(5Z)-5-[(2,4-dichlorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-5-hydroxybenzoic acid (PubChem CID 27429662) has the molecular formula C20H14Cl2N2O4S and a molecular weight of 449.32 g/mol. Its IUPAC name is 2-[[(5Z)-5-[(2,4-dichlorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-5-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 2-[[(5Z)-5-[(2,4-dichlorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-5-hydroxybenzoic acid
• PubChem CID: 27429662
• Molecular Formula: C20H14Cl2N2O4S
• Molecular Weight: 449.32 g/mol
• Exact Mass: 448.01
• IUPAC Name: 2-[[(5Z)-5-[(2,4-dichlorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-5-hydroxybenzoic acid
• SMILES: C=CCN1C(=O)/C(=C/c2ccc(Cl)cc2Cl)S/C1=N/c1ccc(O)cc1C(=O)O
• InChI: InChI=1S/C20H14Cl2N2O4S/c1-2-7-24-18(26)17(8-11-3-4-12(21)9-15(11)22)29-20(24)23-16-6-5-13(25)10-14(16)19(27)28/h2-6,8-10,25H,1,7H2,(H,27,28)/b17-8-,23-20+
• InChIKey: BFOYLUVLRWXRTR-DVELPCAWSA-N
• XLogP: 5.19
• TPSA: 90.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.32
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(5Z)-5-[(2,4-dichlorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-5-hydroxybenzoic acid?

The IUPAC name of 2-[[(5Z)-5-[(2,4-dichlorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-5-hydroxybenzoic acid (CID 27429662) is 2-[[(5Z)-5-[(2,4-dichlorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-5-hydroxybenzoic acid.

What is the SMILES notation for 2-[[(5Z)-5-[(2,4-dichlorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-5-hydroxybenzoic acid?

The canonical SMILES for 2-[[(5Z)-5-[(2,4-dichlorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-5-hydroxybenzoic acid is C=CCN1C(=O)/C(=C/c2ccc(Cl)cc2Cl)S/C1=N/c1ccc(O)cc1C(=O)O.

What is the InChIKey of 2-[[(5Z)-5-[(2,4-dichlorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-5-hydroxybenzoic acid?

The InChIKey is BFOYLUVLRWXRTR-DVELPCAWSA-N. The full InChI is InChI=1S/C20H14Cl2N2O4S/c1-2-7-24-18(26)17(8-11-3-4-12(21)9-15(11)22)29-20(24)23-16-6-5-13(25)10-14(16)19(27)28/h2-6,8-10,25H,1,7H2,(H,27,28)/b17-8-,23-20+.

What are the key properties of 2-[[(5Z)-5-[(2,4-dichlorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-5-hydroxybenzoic acid?

2-[[(5Z)-5-[(2,4-dichlorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-5-hydroxybenzoic acid has a molecular weight of 449.32 g/mol, XLogP of 5.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(5Z)-5-[(2,4-dichlorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-5-hydroxybenzoic acid is sourced from PubChem (CID 27429662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).