4-[3-[(5Z)-5-[[3-(3,4-difluorophenyl)-4-hydroxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybenzoic acid

C26H18F2N2O6S2 — CID 58644110

About 4-[3-[(5Z)-5-[[3-(3,4-difluorophenyl)-4-hydroxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybenzoic acid

4-[3-[(5Z)-5-[[3-(3,4-difluorophenyl)-4-hydroxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybenzoic acid (PubChem CID 58644110) has the molecular formula C26H18F2N2O6S2 and a molecular weight of 556.57 g/mol. Its IUPAC name is 4-[3-[(5Z)-5-[[3-(3,4-difluorophenyl)-4-hydroxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 4-[3-[(5Z)-5-[[3-(3,4-difluorophenyl)-4-hydroxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybenzoic acid
• PubChem CID: 58644110
• Molecular Formula: C26H18F2N2O6S2
• Molecular Weight: 556.57 g/mol
• Exact Mass: 556.06
• IUPAC Name: 4-[3-[(5Z)-5-[[3-(3,4-difluorophenyl)-4-hydroxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybenzoic acid
• SMILES: O=C(CCN1C(=O)/C(=C/c2ccc(O)c(-c3ccc(F)c(F)c3)c2)SC1=S)Nc1ccc(C(=O)O)c(O)c1
• InChI: InChI=1S/C26H18F2N2O6S2/c27-18-5-2-14(11-19(18)28)17-9-13(1-6-20(17)31)10-22-24(34)30(26(37)38-22)8-7-23(33)29-15-3-4-16(25(35)36)21(32)12-15/h1-6,9-12,31-32H,7-8H2,(H,29,33)(H,35,36)/b22-10-
• InChIKey: MHMOUUFJGBCVBU-YVNNLAQVSA-N
• XLogP: 4.97
• TPSA: 127.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.57
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	4
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 4-[3-[(5Z)-5-[[3-(3,4-difluorophenyl)-4-hydroxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybenzoic acid?

The IUPAC name of 4-[3-[(5Z)-5-[[3-(3,4-difluorophenyl)-4-hydroxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybenzoic acid (CID 58644110) is 4-[3-[(5Z)-5-[[3-(3,4-difluorophenyl)-4-hydroxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybenzoic acid.

What is the SMILES notation for 4-[3-[(5Z)-5-[[3-(3,4-difluorophenyl)-4-hydroxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybenzoic acid?

The canonical SMILES for 4-[3-[(5Z)-5-[[3-(3,4-difluorophenyl)-4-hydroxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybenzoic acid is O=C(CCN1C(=O)/C(=C/c2ccc(O)c(-c3ccc(F)c(F)c3)c2)SC1=S)Nc1ccc(C(=O)O)c(O)c1.

What is the InChIKey of 4-[3-[(5Z)-5-[[3-(3,4-difluorophenyl)-4-hydroxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybenzoic acid?

The InChIKey is MHMOUUFJGBCVBU-YVNNLAQVSA-N. The full InChI is InChI=1S/C26H18F2N2O6S2/c27-18-5-2-14(11-19(18)28)17-9-13(1-6-20(17)31)10-22-24(34)30(26(37)38-22)8-7-23(33)29-15-3-4-16(25(35)36)21(32)12-15/h1-6,9-12,31-32H,7-8H2,(H,29,33)(H,35,36)/b22-10-.

What are the key properties of 4-[3-[(5Z)-5-[[3-(3,4-difluorophenyl)-4-hydroxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybenzoic acid?

4-[3-[(5Z)-5-[[3-(3,4-difluorophenyl)-4-hydroxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybenzoic acid has a molecular weight of 556.57 g/mol, XLogP of 4.97, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(5Z)-5-[[3-(3,4-difluorophenyl)-4-hydroxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybenzoic acid is sourced from PubChem (CID 58644110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).