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

C30H26F2N2O8S2 — CID 58644655

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

4-[3-[(5Z)-5-[[5-(3,4-difluorophenyl)-2,3-dimethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3,5-dimethoxybenzoic acid (PubChem CID 58644655) has the molecular formula C30H26F2N2O8S2 and a molecular weight of 644.67 g/mol. Its IUPAC name is 4-[3-[(5Z)-5-[[5-(3,4-difluorophenyl)-2,3-dimethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3,5-dimethoxybenzoic acid.

Molecular Properties

• Compound Name: 4-[3-[(5Z)-5-[[5-(3,4-difluorophenyl)-2,3-dimethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3,5-dimethoxybenzoic acid
• PubChem CID: 58644655
• Molecular Formula: C30H26F2N2O8S2
• Molecular Weight: 644.67 g/mol
• Exact Mass: 644.11
• IUPAC Name: 4-[3-[(5Z)-5-[[5-(3,4-difluorophenyl)-2,3-dimethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3,5-dimethoxybenzoic acid
• SMILES: COc1cc(C(=O)O)cc(OC)c1NC(=O)CCN1C(=O)/C(=C/c2cc(-c3ccc(F)c(F)c3)cc(OC)c2OC)SC1=S
• InChI: InChI=1S/C30H26F2N2O8S2/c1-39-21-12-18(29(37)38)13-22(40-2)26(21)33-25(35)7-8-34-28(36)24(44-30(34)43)14-17-9-16(11-23(41-3)27(17)42-4)15-5-6-19(31)20(32)10-15/h5-6,9-14H,7-8H2,1-4H3,(H,33,35)(H,37,38)/b24-14-
• InChIKey: FXOITFRKZHUPES-OYKKKHCWSA-N
• XLogP: 5.59
• TPSA: 123.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.67
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[[5-(3,4-difluorophenyl)-2,3-dimethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3,5-dimethoxybenzoic acid?

The IUPAC name of 4-[3-[(5Z)-5-[[5-(3,4-difluorophenyl)-2,3-dimethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3,5-dimethoxybenzoic acid (CID 58644655) is 4-[3-[(5Z)-5-[[5-(3,4-difluorophenyl)-2,3-dimethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3,5-dimethoxybenzoic acid.

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

The canonical SMILES for 4-[3-[(5Z)-5-[[5-(3,4-difluorophenyl)-2,3-dimethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3,5-dimethoxybenzoic acid is COc1cc(C(=O)O)cc(OC)c1NC(=O)CCN1C(=O)/C(=C/c2cc(-c3ccc(F)c(F)c3)cc(OC)c2OC)SC1=S.

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

The InChIKey is FXOITFRKZHUPES-OYKKKHCWSA-N. The full InChI is InChI=1S/C30H26F2N2O8S2/c1-39-21-12-18(29(37)38)13-22(40-2)26(21)33-25(35)7-8-34-28(36)24(44-30(34)43)14-17-9-16(11-23(41-3)27(17)42-4)15-5-6-19(31)20(32)10-15/h5-6,9-14H,7-8H2,1-4H3,(H,33,35)(H,37,38)/b24-14-.

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

4-[3-[(5Z)-5-[[5-(3,4-difluorophenyl)-2,3-dimethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3,5-dimethoxybenzoic acid has a molecular weight of 644.67 g/mol, XLogP of 5.59, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(5Z)-5-[[5-(3,4-difluorophenyl)-2,3-dimethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3,5-dimethoxybenzoic acid is sourced from PubChem (CID 58644655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).