2-[4-[(5Z)-5-[[2-(difluoromethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]terephthalic acid

C23H18F2N2O7S2 — CID 43863653

About 2-[4-[(5Z)-5-[[2-(difluoromethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]terephthalic acid

2-[4-[(5Z)-5-[[2-(difluoromethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]terephthalic acid (PubChem CID 43863653) has the molecular formula C23H18F2N2O7S2 and a molecular weight of 536.53 g/mol. Its IUPAC name is 2-[4-[(5Z)-5-[[2-(difluoromethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]terephthalic acid.

Molecular Properties

• Compound Name: 2-[4-[(5Z)-5-[[2-(difluoromethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]terephthalic acid
• PubChem CID: 43863653
• Molecular Formula: C23H18F2N2O7S2
• Molecular Weight: 536.53 g/mol
• Exact Mass: 536.05
• IUPAC Name: 2-[4-[(5Z)-5-[[2-(difluoromethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]terephthalic acid
• SMILES: O=C(CCCN1C(=O)/C(=C/c2ccccc2OC(F)F)SC1=S)Nc1cc(C(=O)O)ccc1C(=O)O
• InChI: InChI=1S/C23H18F2N2O7S2/c24-22(25)34-16-5-2-1-4-12(16)11-17-19(29)27(23(35)36-17)9-3-6-18(28)26-15-10-13(20(30)31)7-8-14(15)21(32)33/h1-2,4-5,7-8,10-11,22H,3,6,9H2,(H,26,28)(H,30,31)(H,32,33)/b17-11-
• InChIKey: SRBJQABTBWBFAH-BOPFTXTBSA-N
• XLogP: 4.30
• TPSA: 133.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.53
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 2-[4-[(5Z)-5-[[2-(difluoromethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]terephthalic acid?

The IUPAC name of 2-[4-[(5Z)-5-[[2-(difluoromethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]terephthalic acid (CID 43863653) is 2-[4-[(5Z)-5-[[2-(difluoromethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]terephthalic acid.

What is the SMILES notation for 2-[4-[(5Z)-5-[[2-(difluoromethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]terephthalic acid?

The canonical SMILES for 2-[4-[(5Z)-5-[[2-(difluoromethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]terephthalic acid is O=C(CCCN1C(=O)/C(=C/c2ccccc2OC(F)F)SC1=S)Nc1cc(C(=O)O)ccc1C(=O)O.

What is the InChIKey of 2-[4-[(5Z)-5-[[2-(difluoromethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]terephthalic acid?

The InChIKey is SRBJQABTBWBFAH-BOPFTXTBSA-N. The full InChI is InChI=1S/C23H18F2N2O7S2/c24-22(25)34-16-5-2-1-4-12(16)11-17-19(29)27(23(35)36-17)9-3-6-18(28)26-15-10-13(20(30)31)7-8-14(15)21(32)33/h1-2,4-5,7-8,10-11,22H,3,6,9H2,(H,26,28)(H,30,31)(H,32,33)/b17-11-.

What are the key properties of 2-[4-[(5Z)-5-[[2-(difluoromethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]terephthalic acid?

2-[4-[(5Z)-5-[[2-(difluoromethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]terephthalic acid has a molecular weight of 536.53 g/mol, XLogP of 4.30, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(5Z)-5-[[2-(difluoromethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]terephthalic acid is sourced from PubChem (CID 43863653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).