3-[[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]methyl]-4-(morpholin-4-ylmethoxy)benzoic acid

C30H27F2N3O6S3 — CID 58642271

About 3-[[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]methyl]-4-(morpholin-4-ylmethoxy)benzoic acid

3-[[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]methyl]-4-(morpholin-4-ylmethoxy)benzoic acid (PubChem CID 58642271) has the molecular formula C30H27F2N3O6S3 and a molecular weight of 659.76 g/mol. Its IUPAC name is 3-[[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]methyl]-4-(morpholin-4-ylmethoxy)benzoic acid.

Molecular Properties

• Compound Name: 3-[[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]methyl]-4-(morpholin-4-ylmethoxy)benzoic acid
• PubChem CID: 58642271
• Molecular Formula: C30H27F2N3O6S3
• Molecular Weight: 659.76 g/mol
• Exact Mass: 659.10
• IUPAC Name: 3-[[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]methyl]-4-(morpholin-4-ylmethoxy)benzoic acid
• SMILES: O=C(CCN1C(=O)/C(=C/c2cc(-c3ccc(F)c(F)c3)cs2)SC1=S)NCc1cc(C(=O)O)ccc1OCN1CCOCC1
• InChI: InChI=1S/C30H27F2N3O6S3/c31-23-3-1-18(13-24(23)32)21-12-22(43-16-21)14-26-28(37)35(30(42)44-26)6-5-27(36)33-15-20-11-19(29(38)39)2-4-25(20)41-17-34-7-9-40-10-8-34/h1-4,11-14,16H,5-10,15,17H2,(H,33,36)(H,38,39)/b26-14-
• InChIKey: RVTHVQWOPUPIIL-WGARJPEWSA-N
• XLogP: 4.97
• TPSA: 108.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.76
LogP ≤ 5	4.97
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 3-[[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]methyl]-4-(morpholin-4-ylmethoxy)benzoic acid?

The IUPAC name of 3-[[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]methyl]-4-(morpholin-4-ylmethoxy)benzoic acid (CID 58642271) is 3-[[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]methyl]-4-(morpholin-4-ylmethoxy)benzoic acid.

What is the SMILES notation for 3-[[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]methyl]-4-(morpholin-4-ylmethoxy)benzoic acid?

The canonical SMILES for 3-[[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]methyl]-4-(morpholin-4-ylmethoxy)benzoic acid is O=C(CCN1C(=O)/C(=C/c2cc(-c3ccc(F)c(F)c3)cs2)SC1=S)NCc1cc(C(=O)O)ccc1OCN1CCOCC1.

What is the InChIKey of 3-[[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]methyl]-4-(morpholin-4-ylmethoxy)benzoic acid?

The InChIKey is RVTHVQWOPUPIIL-WGARJPEWSA-N. The full InChI is InChI=1S/C30H27F2N3O6S3/c31-23-3-1-18(13-24(23)32)21-12-22(43-16-21)14-26-28(37)35(30(42)44-26)6-5-27(36)33-15-20-11-19(29(38)39)2-4-25(20)41-17-34-7-9-40-10-8-34/h1-4,11-14,16H,5-10,15,17H2,(H,33,36)(H,38,39)/b26-14-.

What are the key properties of 3-[[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]methyl]-4-(morpholin-4-ylmethoxy)benzoic acid?

3-[[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]methyl]-4-(morpholin-4-ylmethoxy)benzoic acid has a molecular weight of 659.76 g/mol, XLogP of 4.97, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]methyl]-4-(morpholin-4-ylmethoxy)benzoic acid is sourced from PubChem (CID 58642271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).