4-[(5E)-5-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

C15H12ClNO5S2 — CID 9341123

About 4-[(5E)-5-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

4-[(5E)-5-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (PubChem CID 9341123) has the molecular formula C15H12ClNO5S2 and a molecular weight of 385.85 g/mol. Its IUPAC name is 4-[(5E)-5-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[(5E)-5-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
• PubChem CID: 9341123
• Molecular Formula: C15H12ClNO5S2
• Molecular Weight: 385.85 g/mol
• Exact Mass: 384.98
• IUPAC Name: 4-[(5E)-5-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
• SMILES: O=C(O)CCCN1C(=O)/C(=C\c2cc(Cl)c3c(c2)OCO3)SC1=S
• InChI: InChI=1S/C15H12ClNO5S2/c16-9-4-8(5-10-13(9)22-7-21-10)6-11-14(20)17(15(23)24-11)3-1-2-12(18)19/h4-6H,1-3,7H2,(H,18,19)/b11-6+
• InChIKey: UGGPCVLDJSWEOC-IZZDOVSWSA-N
• XLogP: 3.13
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.85
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', '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 4-[(5E)-5-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

The IUPAC name of 4-[(5E)-5-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (CID 9341123) is 4-[(5E)-5-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

What is the SMILES notation for 4-[(5E)-5-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

The canonical SMILES for 4-[(5E)-5-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is O=C(O)CCCN1C(=O)/C(=C\c2cc(Cl)c3c(c2)OCO3)SC1=S.

What is the InChIKey of 4-[(5E)-5-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

The InChIKey is UGGPCVLDJSWEOC-IZZDOVSWSA-N. The full InChI is InChI=1S/C15H12ClNO5S2/c16-9-4-8(5-10-13(9)22-7-21-10)6-11-14(20)17(15(23)24-11)3-1-2-12(18)19/h4-6H,1-3,7H2,(H,18,19)/b11-6+.

What are the key properties of 4-[(5E)-5-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

4-[(5E)-5-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid has a molecular weight of 385.85 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5E)-5-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is sourced from PubChem (CID 9341123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).