2-[[2-[5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-5-hydroxybenzoic acid

C19H13ClN2O5S2 — CID 4895115

About 2-[[2-[5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-5-hydroxybenzoic acid

2-[[2-[5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-5-hydroxybenzoic acid (PubChem CID 4895115) has the molecular formula C19H13ClN2O5S2 and a molecular weight of 448.91 g/mol. Its IUPAC name is 2-[[2-[5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-5-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 2-[[2-[5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-5-hydroxybenzoic acid
• PubChem CID: 4895115
• Molecular Formula: C19H13ClN2O5S2
• Molecular Weight: 448.91 g/mol
• Exact Mass: 448.00
• IUPAC Name: 2-[[2-[5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-5-hydroxybenzoic acid
• SMILES: O=C(CN1C(=O)C(=Cc2cccc(Cl)c2)SC1=S)Nc1ccc(O)cc1C(=O)O
• InChI: InChI=1S/C19H13ClN2O5S2/c20-11-3-1-2-10(6-11)7-15-17(25)22(19(28)29-15)9-16(24)21-14-5-4-12(23)8-13(14)18(26)27/h1-8,23H,9H2,(H,21,24)(H,26,27)
• InChIKey: IPUVVBUFSFNDII-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 106.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.91
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-5-hydroxybenzoic acid?

The IUPAC name of 2-[[2-[5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-5-hydroxybenzoic acid (CID 4895115) is 2-[[2-[5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-5-hydroxybenzoic acid.

What is the SMILES notation for 2-[[2-[5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-5-hydroxybenzoic acid?

The canonical SMILES for 2-[[2-[5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-5-hydroxybenzoic acid is O=C(CN1C(=O)C(=Cc2cccc(Cl)c2)SC1=S)Nc1ccc(O)cc1C(=O)O.

What is the InChIKey of 2-[[2-[5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-5-hydroxybenzoic acid?

The InChIKey is IPUVVBUFSFNDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN2O5S2/c20-11-3-1-2-10(6-11)7-15-17(25)22(19(28)29-15)9-16(24)21-14-5-4-12(23)8-13(14)18(26)27/h1-8,23H,9H2,(H,21,24)(H,26,27).

What are the key properties of 2-[[2-[5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-5-hydroxybenzoic acid?

2-[[2-[5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-5-hydroxybenzoic acid has a molecular weight of 448.91 g/mol, XLogP of 3.58, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-5-hydroxybenzoic acid is sourced from PubChem (CID 4895115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).